LiCuPO4
高熵材料 HEAMP-ID: mp-758918 · 空间群: P6_5 (#170)
基础信息
化学式
LiCuPO4
MP-ID
mp-758918
元素数
4
位点数
168
密度
3.3691
g/cm³
体积
1,957.19
ų
晶胞参数 a
9.9532
Å
晶胞参数 b
9.9532
Å
晶胞参数 c
22.8129
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°
空间群
P6_5
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
-2.12858
eV/atom
能量/原子
-6.58793
eV/atom
凸包距离
0.1069
eV/atom
未修正能量
-6.1954
eV/atom
体积/原子
11.65
ų
c/a 比
2.2920
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
24.3983
μB
磁有序
FM
磁性位点数
24
磁化强度/体积
0.012470
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-758918
参考引用
The crystal structure and related material properties of LiCuPO4 were obtained from the Materials Project database (MP-ID: mp-758918, 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 9.95316188
_cell_length_b 9.95316188
_cell_length_c 22.81292300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999919
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCuPO4
_chemical_formula_sum 'Li24 Cu24 P24 O96'
_cell_volume 1957.19323009
_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 0.02410900 0.94072100 0.41801200 1.0
Li Li1 1 0.06242400 0.55387200 0.91701200 1.0
Li Li2 1 0.06097700 0.51023800 0.25339500 1.0
Li Li3 1 0.01938000 0.48428600 0.58782200 1.0
Li Li4 1 0.46490600 0.98062000 0.92115600 1.0
Li Li5 1 0.44926100 0.93902300 0.58672800 1.0
Li Li6 1 0.05927900 0.08338700 0.08467900 1.0
Li Li7 1 0.49144800 0.93757600 0.25034600 1.0
Li Li8 1 0.08338700 0.02410900 0.25134500 1.0
Li Li9 1 0.44612800 0.50855200 0.58367900 1.0
Li Li10 1 0.48976200 0.55073900 0.92006200 1.0
Li Li11 1 0.51571400 0.53509400 0.25448900 1.0
Li Li12 1 0.48428600 0.46490600 0.75448900 1.0
Li Li13 1 0.51023800 0.44926100 0.42006200 1.0
Li Li14 1 0.55387200 0.49144800 0.08367900 1.0
Li Li15 1 0.91661300 0.97589100 0.75134500 1.0
Li Li16 1 0.50855200 0.06242400 0.75034600 1.0
Li Li17 1 0.94072100 0.91661300 0.58467900 1.0
Li Li18 1 0.55073900 0.06097700 0.08672800 1.0
Li Li19 1 0.53509400 0.01938000 0.42115600 1.0
Li Li20 1 0.98062000 0.51571400 0.08782200 1.0
Li Li21 1 0.93902300 0.48976200 0.75339500 1.0
Li Li22 1 0.93757600 0.44612800 0.41701200 1.0
Li Li23 1 0.97589100 0.05927900 0.91801200 1.0
Cu Cu24 1 0.14455600 0.83230900 0.68401300 1.0
Cu Cu25 1 0.19296900 0.89185300 0.00971400 1.0
Cu Cu26 1 0.18119300 0.78356900 0.37888000 1.0
Cu Cu27 1 0.10814700 0.30111500 0.67638100 1.0
Cu Cu28 1 0.32769300 0.67534800 0.81534100 1.0
Cu Cu29 1 0.32465200 0.65234500 0.48200800 1.0
Cu Cu30 1 0.34765500 0.67230700 0.14867500 1.0
Cu Cu31 1 0.16769100 0.31224700 0.35068000 1.0
Cu Cu32 1 0.21643100 0.39762300 0.04554700 1.0
Cu Cu33 1 0.60237700 0.81880700 0.71221400 1.0
Cu Cu34 1 0.30111500 0.19296900 0.84304800 1.0
Cu Cu35 1 0.31224700 0.14455600 0.51734700 1.0
Cu Cu36 1 0.68775300 0.85544400 0.01734700 1.0
Cu Cu37 1 0.69888500 0.80703100 0.34304800 1.0
Cu Cu38 1 0.39762300 0.18119300 0.21221400 1.0
Cu Cu39 1 0.78356900 0.60237700 0.54554700 1.0
Cu Cu40 1 0.83230900 0.68775300 0.85068000 1.0
Cu Cu41 1 0.65234500 0.32769300 0.64867500 1.0
Cu Cu42 1 0.67534800 0.34765500 0.98200800 1.0
Cu Cu43 1 0.67230700 0.32465200 0.31534100 1.0
Cu Cu44 1 0.89185300 0.69888500 0.17638100 1.0
Cu Cu45 1 0.81880700 0.21643100 0.87888000 1.0
Cu Cu46 1 0.80703100 0.10814700 0.50971400 1.0
Cu Cu47 1 0.85544400 0.16769100 0.18401300 1.0
P P48 1 0.17685400 0.85319700 0.81476400 1.0
P P49 1 0.12788700 0.77893400 0.50798100 1.0
P P50 1 0.22595900 0.88773700 0.14565800 1.0
P P51 1 0.11226300 0.33822200 0.81232400 1.0
P P52 1 0.32819700 0.68847100 0.00816200 1.0
P P53 1 0.14680300 0.32365700 0.48143100 1.0
P P54 1 0.31152900 0.63972600 0.67482800 1.0
P P55 1 0.36027400 0.67180300 0.34149500 1.0
P P56 1 0.22106600 0.34895300 0.17464800 1.0
P P57 1 0.65104700 0.87211300 0.84131500 1.0
P P58 1 0.33822200 0.22595900 0.97899100 1.0
P P59 1 0.32365700 0.17685400 0.64809700 1.0
P P60 1 0.67634300 0.82314600 0.14809700 1.0
P P61 1 0.66177800 0.77404100 0.47899100 1.0
P P62 1 0.34895300 0.12788700 0.34131500 1.0
P P63 1 0.77893400 0.65104700 0.67464800 1.0
P P64 1 0.63972600 0.32819700 0.84149500 1.0
P P65 1 0.68847100 0.36027400 0.17482800 1.0
P P66 1 0.85319700 0.67634300 0.98143100 1.0
P P67 1 0.67180300 0.31152900 0.50816200 1.0
P P68 1 0.88773700 0.66177800 0.31232400 1.0
P P69 1 0.77404100 0.11226300 0.64565800 1.0
P P70 1 0.87211300 0.22106600 0.00798100 1.0
P P71 1 0.82314600 0.14680300 0.31476400 1.0
O O72 1 0.01465800 0.71339900 0.80070200 1.0
O O73 1 0.15213100 0.97705700 0.84621100 1.0
O O74 1 0.01714200 0.68802200 0.55904400 1.0
O O75 1 0.13100700 0.93559000 0.49582500 1.0
O O76 1 0.19725400 0.99667900 0.18628400 1.0
O O77 1 0.07570000 0.72967200 0.13477700 1.0
O O78 1 0.06739100 0.67291300 0.45259100 1.0
O O79 1 0.26847700 0.91271800 0.75574300 1.0
O O80 1 0.28761900 0.97016500 0.08618800 1.0
O O81 1 0.15434000 0.63401400 0.68160800 1.0
O O82 1 0.20865900 0.71438100 0.97438000 1.0
O O83 1 0.27799300 0.81578000 0.85662700 1.0
O O84 1 0.21138200 0.65172700 0.31285100 1.0
O O85 1 0.29352600 0.81358300 0.52361600 1.0
O O86 1 0.02983500 0.31745400 0.75285500 1.0
O O87 1 0.35388000 0.86314700 0.17437700 1.0
O O88 1 0.13685300 0.49073300 0.84104300 1.0
O O89 1 0.00332100 0.20057400 0.85295000 1.0
O O90 1 0.08728200 0.35575900 0.42240900 1.0
O O91 1 0.02294300 0.17507300 0.51287800 1.0
O O92 1 0.25017900 0.61222500 0.06966000 1.0
O O93 1 0.06441000 0.19541700 0.16249200 1.0
O O94 1 0.18422000 0.46221300 0.52329300 1.0
O O95 1 0.18641700 0.47994300 0.19028200 1.0
O O96 1 0.36204600 0.74982100 0.40299300 1.0
O O97 1 0.28561900 0.49427700 0.64104700 1.0
O O98 1 0.38777500 0.63795400 0.73632700 1.0
O O99 1 0.34827300 0.55965400 0.97951800 1.0
O O100 1 0.44034600 0.78861800 0.64618500 1.0
O O101 1 0.47967400 0.84566000 0.01494200 1.0
O O102 1 0.36598600 0.52032600 0.34827500 1.0
O O103 1 0.17507300 0.15213100 0.67954400 1.0
O O104 1 0.20057400 0.19725400 0.01961700 1.0
O O105 1 0.27032800 0.34602800 0.80144400 1.0
O O106 1 0.32708700 0.39447800 0.11925800 1.0
O O107 1 0.50572300 0.79134100 0.30771400 1.0
O O108 1 0.19541700 0.13100700 0.32915800 1.0
O O109 1 0.28660100 0.30125900 0.46736900 1.0
O O110 1 0.31197800 0.32912000 0.22571100 1.0
O O111 1 0.52005700 0.70647400 0.85694900 1.0
O O112 1 0.60552200 0.93260900 0.78592500 1.0
O O113 1 0.53778700 0.72200700 0.18996000 1.0
O O114 1 0.31745400 0.28761900 0.91952200 1.0
O O115 1 0.67088000 0.98285800 0.89237700 1.0
O O116 1 0.50926700 0.64612000 0.50771000 1.0
O O117 1 0.35575900 0.26847700 0.58907600 1.0
O O118 1 0.65397200 0.92430000 0.46811000 1.0
O O119 1 0.69874100 0.98534200 0.13403500 1.0
O O120 1 0.30125900 0.01465800 0.63403500 1.0
O O121 1 0.34602800 0.07570000 0.96811000 1.0
O O122 1 0.64424100 0.73152300 0.08907600 1.0
O O123 1 0.49073300 0.35388000 0.00771000 1.0
O O124 1 0.32912000 0.01714200 0.39237700 1.0
O O125 1 0.68254600 0.71238100 0.41952200 1.0
O O126 1 0.46221300 0.27799300 0.68996000 1.0
O O127 1 0.39447800 0.06739100 0.28592500 1.0
O O128 1 0.47994300 0.29352600 0.35694900 1.0
O O129 1 0.68802200 0.67088000 0.72571100 1.0
O O130 1 0.71339900 0.69874100 0.96736900 1.0
O O131 1 0.80458300 0.86899300 0.82915800 1.0
O O132 1 0.49427700 0.20865900 0.80771400 1.0
O O133 1 0.67291300 0.60552200 0.61925800 1.0
O O134 1 0.72967200 0.65397200 0.30144400 1.0
O O135 1 0.79942600 0.80274600 0.51961700 1.0
O O136 1 0.82492700 0.84786900 0.17954400 1.0
O O137 1 0.63401400 0.47967400 0.84827500 1.0
O O138 1 0.52032600 0.15434000 0.51494200 1.0
O O139 1 0.55965400 0.21138200 0.14618500 1.0
O O140 1 0.65172700 0.44034600 0.47951800 1.0
O O141 1 0.61222500 0.36204600 0.23632700 1.0
O O142 1 0.71438100 0.50572300 0.14104700 1.0
O O143 1 0.63795400 0.25017900 0.90299300 1.0
O O144 1 0.81358300 0.52005700 0.69028200 1.0
O O145 1 0.81578000 0.53778700 0.02329300 1.0
O O146 1 0.93559000 0.80458300 0.66249200 1.0
O O147 1 0.74982100 0.38777500 0.56966000 1.0
O O148 1 0.97705700 0.82492700 0.01287800 1.0
O O149 1 0.91271800 0.64424100 0.92240900 1.0
O O150 1 0.99667900 0.79942600 0.35295000 1.0
O O151 1 0.86314700 0.50926700 0.34104300 1.0
O O152 1 0.64612000 0.13685300 0.67437700 1.0
O O153 1 0.97016500 0.68254600 0.25285500 1.0
O O154 1 0.70647400 0.18641700 0.02361600 1.0
O O155 1 0.78861800 0.34827300 0.81285100 1.0
O O156 1 0.72200700 0.18422000 0.35662700 1.0
O O157 1 0.79134100 0.28561900 0.47438000 1.0
O O158 1 0.84566000 0.36598600 0.18160800 1.0
O O159 1 0.71238100 0.02983500 0.58618800 1.0
O O160 1 0.73152300 0.08728200 0.25574300 1.0
O O161 1 0.93260900 0.32708700 0.95259100 1.0
O O162 1 0.92430000 0.27032800 0.63477700 1.0
O O163 1 0.80274600 0.00332100 0.68628400 1.0
O O164 1 0.86899300 0.06441000 0.99582500 1.0
O O165 1 0.98285800 0.31197800 0.05904400 1.0
O O166 1 0.84786900 0.02294300 0.34621100 1.0
O O167 1 0.98534200 0.28660100 0.30070200 1.0
