LiCuPO4
高熵材料 HEAMP-ID: mp-759776 · 空间群: P6_1 (#169)
基础信息
化学式
LiCuPO4
MP-ID
mp-759776
元素数
4
位点数
168
密度
3.2749
g/cm³
体积
2,013.53
ų
晶胞参数 a
9.9062
Å
晶胞参数 b
9.9062
Å
晶胞参数 c
23.6927
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°
空间群
P6_1
点群
6
晶体系统
Hexagonal
Bravais 格子
hP
稳定性
No
堆积分数
0.7405
能量属性
形成能/原子
-2.12693
eV/atom
能量/原子
-6.58628
eV/atom
凸包距离
0.1085
eV/atom
未修正能量
-6.1937
eV/atom
体积/原子
11.99
ų
c/a 比
2.3917
电子属性
金属性
金属
带隙
0
eV
直接带隙
No
CBM
N/A
eV
磁性属性
磁性
Yes
总磁矩
24.3523
μB
磁有序
FM
磁性位点数
24
磁化强度/体积
0.012090
μB/ų
弹性属性
弹性数据暂不开放
特征分析
元素组成（原子分数）
组成信息
主元 / 基质元素
O · 0.571
元素家族
Metalloid-Nonmetal
溶质分数
0.429
间隙分数
0.143
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
1.1537
高熵判据（>1.0 视为高熵）
混合熵 ΔS
9.5922
J/mol·K
Ω 参数
0.3193
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
40.473%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.9295
越小混合越稳定
VEC
4.714
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-10.077
kJ/mol 且负值为放热混合
熵归一化
0.8322
固溶体倾向
0
相趋势
IM
关联任务
关联的计算任务 ID（1 个）
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-759776
参考引用
The crystal structure and related material properties of LiCuPO4 were obtained from the Materials Project database (MP-ID: mp-759776, database version v2026.04.13).
文献引用
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
晶体结构 3D 渲染
加载 3D 结构...
样式: Ball & Stick
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原始 CIF 数据
# generated using pymatgen
data_LiCuPO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.90619206
_cell_length_b 9.90619206
_cell_length_c 23.69266500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000042
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCuPO4
_chemical_formula_sum 'Li24 Cu24 P24 O96'
_cell_volume 2013.52966094
_cell_formula_units_Z 24
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.02361300 0.98252900 0.69553700 1.0
Li Li1 1 0.03268400 0.58176600 0.03597200 1.0
Li Li2 1 0.03984700 0.46140400 0.19233900 1.0
Li Li3 1 0.04081200 0.48288200 0.85037800 1.0
Li Li4 1 0.42155700 0.96015300 0.85900600 1.0
Li Li5 1 0.44207000 0.95918800 0.51704500 1.0
Li Li6 1 0.01747100 0.04108300 0.02887100 1.0
Li Li7 1 0.04108300 0.02361300 0.86220400 1.0
Li Li8 1 0.54908200 0.96731600 0.70263900 1.0
Li Li9 1 0.41823400 0.45091800 0.36930600 1.0
Li Li10 1 0.51711800 0.55793000 0.18371200 1.0
Li Li11 1 0.53859600 0.57844300 0.52567300 1.0
Li Li12 1 0.46140400 0.42155700 0.02567300 1.0
Li Li13 1 0.48288200 0.44207000 0.68371200 1.0
Li Li14 1 0.58176600 0.54908200 0.86930600 1.0
Li Li15 1 0.45091800 0.03268400 0.20263900 1.0
Li Li16 1 0.95891700 0.97638700 0.36220400 1.0
Li Li17 1 0.98252900 0.95891700 0.52887100 1.0
Li Li18 1 0.55793000 0.04081200 0.01704500 1.0
Li Li19 1 0.57844300 0.03984700 0.35900600 1.0
Li Li20 1 0.95918800 0.51711800 0.35037800 1.0
Li Li21 1 0.96015300 0.53859600 0.69233900 1.0
Li Li22 1 0.96731600 0.41823400 0.53597200 1.0
Li Li23 1 0.97638700 0.01747100 0.19553700 1.0
Cu Cu24 1 0.11421200 0.81927600 0.26913000 1.0
Cu Cu25 1 0.09624000 0.77310000 0.92251100 1.0
Cu Cu26 1 0.12324500 0.76010100 0.59388300 1.0
Cu Cu27 1 0.31548800 0.65729700 0.75588000 1.0
Cu Cu28 1 0.34270300 0.65819100 0.08921300 1.0
Cu Cu29 1 0.34180900 0.68451200 0.42254600 1.0
Cu Cu30 1 0.18072400 0.29493600 0.60246400 1.0
Cu Cu31 1 0.23989900 0.36314500 0.92721600 1.0
Cu Cu32 1 0.22690000 0.32314000 0.25584400 1.0
Cu Cu33 1 0.63685500 0.87675500 0.26054900 1.0
Cu Cu34 1 0.67686000 0.90376000 0.58917700 1.0
Cu Cu35 1 0.29493600 0.11421200 0.43579700 1.0
Cu Cu36 1 0.70506400 0.88578800 0.93579700 1.0
Cu Cu37 1 0.32314000 0.09624000 0.08917700 1.0
Cu Cu38 1 0.36314500 0.12324500 0.76054900 1.0
Cu Cu39 1 0.77310000 0.67686000 0.75584400 1.0
Cu Cu40 1 0.76010100 0.63685500 0.42721600 1.0
Cu Cu41 1 0.81927600 0.70506400 0.10246400 1.0
Cu Cu42 1 0.65819100 0.31548800 0.92254600 1.0
Cu Cu43 1 0.65729700 0.34180900 0.58921300 1.0
Cu Cu44 1 0.68451200 0.34270300 0.25588000 1.0
Cu Cu45 1 0.87675500 0.23989900 0.09388300 1.0
Cu Cu46 1 0.90376000 0.22690000 0.42251100 1.0
Cu Cu47 1 0.88578800 0.18072400 0.76913000 1.0
P P48 1 0.09552600 0.79035700 0.79059400 1.0
P P49 1 0.08012100 0.75997200 0.46523100 1.0
P P50 1 0.13518100 0.77395200 0.13812300 1.0
P P51 1 0.29122400 0.65035600 0.29633300 1.0
P P52 1 0.35913200 0.70877600 0.96300000 1.0
P P53 1 0.34964400 0.64086800 0.62966700 1.0
P P54 1 0.22604800 0.36122900 0.47145600 1.0
P P55 1 0.20964300 0.30517000 0.12392800 1.0
P P56 1 0.24002800 0.32015000 0.79856400 1.0
P P57 1 0.63877100 0.86481900 0.80479000 1.0
P P58 1 0.67985000 0.91987900 0.13189800 1.0
P P59 1 0.69483000 0.90447400 0.45726100 1.0
P P60 1 0.30517000 0.09552600 0.95726100 1.0
P P61 1 0.32015000 0.08012100 0.63189800 1.0
P P62 1 0.36122900 0.13518100 0.30479000 1.0
P P63 1 0.75997200 0.67985000 0.29856400 1.0
P P64 1 0.79035700 0.69483000 0.62392800 1.0
P P65 1 0.77395200 0.63877100 0.97145600 1.0
P P66 1 0.65035600 0.35913200 0.12966700 1.0
P P67 1 0.64086800 0.29122400 0.46300000 1.0
P P68 1 0.70877600 0.34964400 0.79633300 1.0
P P69 1 0.86481900 0.22604800 0.63812300 1.0
P P70 1 0.91987900 0.24002800 0.96523100 1.0
P P71 1 0.90447400 0.20964300 0.29059400 1.0
O O72 1 0.03821100 0.77363700 0.08634000 1.0
O O73 1 0.09034000 0.92178400 0.46722200 1.0
O O74 1 0.01590200 0.70116100 0.84586100 1.0
O O75 1 0.14203000 0.99074200 0.92876400 1.0
O O76 1 0.03694000 0.74873200 0.19205800 1.0
O O77 1 0.01291700 0.67371400 0.52205600 1.0
O O78 1 0.24947900 0.93893500 0.80828100 1.0
O O79 1 0.13771000 0.65563800 0.30445700 1.0
O O80 1 0.11611700 0.67921000 0.75126800 1.0
O O81 1 0.31162200 0.96821000 0.58369200 1.0
O O82 1 0.29518000 0.92647200 0.14068400 1.0
O O83 1 0.16226700 0.63297900 0.13207700 1.0
O O84 1 0.24833100 0.79028600 0.45698800 1.0
O O85 1 0.18078400 0.60421100 0.61851000 1.0
O O86 1 0.07352800 0.36870800 0.47401800 1.0
O O87 1 0.26900900 0.72875500 0.91321700 1.0
O O88 1 0.03179000 0.34341100 0.91702500 1.0
O O89 1 0.06106500 0.31054400 0.14161400 1.0
O O90 1 0.00925800 0.15128900 0.26209700 1.0
O O91 1 0.07821600 0.16855600 0.80055500 1.0
O O92 1 0.25996300 0.67688200 0.01756200 1.0
O O93 1 0.27124500 0.54025400 0.24655000 1.0
O O94 1 0.32311800 0.58308100 0.35089600 1.0
O O95 1 0.20971400 0.45804400 0.79032100 1.0
O O96 1 0.41691900 0.74003700 0.68422900 1.0
O O97 1 0.42342700 0.81921600 0.28517600 1.0
O O98 1 0.47071200 0.83773300 0.79874300 1.0
O O99 1 0.32079000 0.43690700 0.08460100 1.0
O O100 1 0.34436200 0.48207100 0.63779000 1.0
O O101 1 0.36702100 0.52928800 0.46541000 1.0
O O102 1 0.25126800 0.28820800 0.52539100 1.0
O O103 1 0.39578900 0.57657300 0.95184300 1.0
O O104 1 0.45974600 0.73099100 0.57988300 1.0
O O105 1 0.51792900 0.86229000 0.97112400 1.0
O O106 1 0.56309300 0.88388300 0.41793500 1.0
O O107 1 0.15128900 0.14203000 0.09543000 1.0
O O108 1 0.22636300 0.26457500 0.41967400 1.0
O O109 1 0.29883900 0.31474100 0.17919400 1.0
O O110 1 0.16855600 0.09034000 0.63388900 1.0
O O111 1 0.32628600 0.33920300 0.85538900 1.0
O O112 1 0.54195600 0.75166900 0.12365500 1.0
O O113 1 0.31054400 0.24947900 0.97494700 1.0
O O114 1 0.66079700 0.98708300 0.18872300 1.0
O O115 1 0.34341100 0.31162200 0.75035800 1.0
O O116 1 0.36870800 0.29518000 0.30735100 1.0
O O117 1 0.68525900 0.98409800 0.51252700 1.0
O O118 1 0.71179200 0.96306000 0.85872400 1.0
O O119 1 0.26457500 0.03821100 0.25300700 1.0
O O120 1 0.73542500 0.96178900 0.75300700 1.0
O O121 1 0.28820800 0.03694000 0.35872400 1.0
O O122 1 0.31474100 0.01590200 0.01252700 1.0
O O123 1 0.63129200 0.70482000 0.80735100 1.0
O O124 1 0.65658900 0.68837800 0.25035800 1.0
O O125 1 0.33920300 0.01291700 0.68872300 1.0
O O126 1 0.68945600 0.75052100 0.47494700 1.0
O O127 1 0.45804400 0.24833100 0.62365500 1.0
O O128 1 0.67371400 0.66079700 0.35538900 1.0
O O129 1 0.83144400 0.90966000 0.13388900 1.0
O O130 1 0.70116100 0.68525900 0.67919400 1.0
O O131 1 0.77363700 0.73542500 0.91967400 1.0
O O132 1 0.84871100 0.85797000 0.59543000 1.0
O O133 1 0.43690700 0.11611700 0.91793500 1.0
O O134 1 0.48207100 0.13771000 0.47112400 1.0
O O135 1 0.54025400 0.26900900 0.07988300 1.0
O O136 1 0.60421100 0.42342700 0.45184300 1.0
O O137 1 0.74873200 0.71179200 0.02539100 1.0
O O138 1 0.63297900 0.47071200 0.96541000 1.0
O O139 1 0.65563800 0.51792900 0.13779000 1.0
O O140 1 0.67921000 0.56309300 0.58460100 1.0
O O141 1 0.52928800 0.16226700 0.29874300 1.0
O O142 1 0.57657300 0.18078400 0.78517600 1.0
O O143 1 0.58308100 0.25996300 0.18422900 1.0
O O144 1 0.79028600 0.54195600 0.29032100 1.0
O O145 1 0.67688200 0.41691900 0.85089600 1.0
O O146 1 0.72875500 0.45974600 0.74655000 1.0
O O147 1 0.74003700 0.32311800 0.51756200 1.0
O O148 1 0.92178400 0.83144400 0.30055500 1.0
O O149 1 0.99074200 0.84871100 0.76209700 1.0
O O150 1 0.93893500 0.68945600 0.64161400 1.0
O O151 1 0.96821000 0.65658900 0.41702500 1.0
O O152 1 0.73099100 0.27124500 0.41321700 1.0
O O153 1 0.92647200 0.63129200 0.97401800 1.0
O O154 1 0.81921600 0.39578900 0.11851000 1.0
O O155 1 0.75166900 0.20971400 0.95698800 1.0
O O156 1 0.83773300 0.36702100 0.63207700 1.0
O O157 1 0.70482000 0.07352800 0.64068400 1.0
O O158 1 0.68837800 0.03179000 0.08369200 1.0
O O159 1 0.88388300 0.32079000 0.25126800 1.0
O O160 1 0.86229000 0.34436200 0.80445700 1.0
O O161 1 0.75052100 0.06106500 0.30828100 1.0
O O162 1 0.98708300 0.32628600 0.02205600 1.0
O O163 1 0.96306000 0.25126800 0.69205800 1.0
O O164 1 0.85797000 0.00925800 0.42876400 1.0
O O165 1 0.98409800 0.29883900 0.34586100 1.0
O O166 1 0.90966000 0.07821600 0.96722200 1.0
O O167 1 0.96178900 0.22636300 0.58634000 1.0
