LiCrPO4
高熵材料 HEAMP-ID: mp-805574 · 空间群: P1 (#1)
基础信息
化学式
LiCrPO4
MP-ID
mp-805574
元素数
4
位点数
112
密度
2.7643
g/cm³
体积
1,479.26
ų
晶胞参数 a
10.0926
Å
晶胞参数 b
10.1469
Å
晶胞参数 c
17.6239
Å
α 角
106.58
°
β 角
90.01
°
γ 角
119.79
°
空间群
P1
点群
1
晶体系统
Triclinic
Bravais 格子
aP
稳定性
No
堆积分数
-
X 射线衍射
衍射图谱
横轴为 2θ (°)，纵轴为相对强度，Cu Kα ， λ=1.5418 Å
衍射峰（Top 24）
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 18.26 | 4.8581 | 1.1 | (1,-2,0) |
| 18.29 | 4.8500 | 1.2 | (1,1,-2) |
| 18.30 | 4.8476 | 2.9 | (1,-2,2) |
| 20.36 | 4.3619 | 13.1 | (2,0,-1) |
| 20.37 | 4.3597 | 71.3 | (2,-2,1) |
| 20.50 | 4.3328 | 3.7 | (0,2,-2) |
| 20.54 | 4.3244 | 8.2 | (1,-2,3) |
| 20.59 | 4.3131 | 7.5 | (2,-2,0) |
| 21.35 | 4.1609 | 100.0 | (0,0,4) |
| 21.37 | 4.1582 | 6.0 | (0,2,0) |
| 21.52 | 4.1297 | 56.6 | (2,0,-2) |
| 21.53 | 4.1278 | 16.3 | (2,-2,2) |
| 22.16 | 4.0123 | 17.6 | (2,-2,-1) |
| 23.81 | 3.7378 | 1.5 | (1,1,-4) |
| 23.81 | 3.7367 | 4.5 | (1,-2,4) |
| 23.87 | 3.7284 | 14.4 | (2,0,-3) |
| 23.87 | 3.7271 | 38.4 | (2,-2,3) |
| 24.80 | 3.5903 | 24.7 | (0,2,-4) |
| 24.81 | 3.5888 | 2.4 | (2,0,2) |
| 24.82 | 3.5875 | 38.7 | (2,-2,-2) |
| 26.94 | 3.3099 | 1.8 | (0,2,2) |
| 27.04 | 3.2971 | 6.4 | (3,-2,0) |
| 27.11 | 3.2888 | 3.5 | (2,0,-4) |
| 27.12 | 3.2879 | 7.6 | (2,-2,4) |
能量属性
形成能/原子
0.85908
eV/atom
能量/原子
-4.39367
eV/atom
凸包距离
3.4305
eV/atom
未修正能量
-3.8424
eV/atom
体积/原子
13.21
ų
c/a 比
1.7462
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
51.9926
μB
磁有序
FiM
磁性位点数
43
磁化强度/体积
0.035150
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
0.4345
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
0.9619
越小混合越稳定
VEC
4.000
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-9.997
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-805574
参考引用
The crystal structure and related material properties of LiCrPO4 were obtained from the Materials Project database (MP-ID: mp-805574, 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_LiCrPO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.09264000
_cell_length_b 10.14694348
_cell_length_c 17.62388559
_cell_angle_alpha 106.57813001
_cell_angle_beta 90.01005544
_cell_angle_gamma 119.78756776
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCrPO4
_chemical_formula_sum 'Li16 Cr16 P16 O64'
_cell_volume 1479.25823789
_cell_formula_units_Z 16
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 0.36584300 0.18297800 0.81515900 1.0
Li Li1 1 0.93979500 0.68132600 0.31286700 1.0
Li Li2 1 0.18187700 0.31936800 0.56136300 1.0
Li Li3 1 0.62219000 0.25781800 0.56267300 1.0
Li Li4 1 0.25684500 0.81527600 0.06188900 1.0
Li Li5 1 0.76137200 0.75891100 0.06232700 1.0
Li Li6 1 0.87104400 0.75040900 0.81263400 1.0
Li Li7 1 0.36745600 0.68291800 0.81429000 1.0
Li Li8 1 0.99996300 0.24350100 0.31441200 1.0
Li Li9 1 0.44437500 0.17966000 0.31410200 1.0
Li Li10 1 0.67849300 0.81707200 0.56144200 1.0
Li Li11 1 0.12524500 0.75627500 0.56290200 1.0
Li Li12 1 0.26074700 0.31793800 0.06126200 1.0
Li Li13 1 0.75649600 0.25552800 0.06224800 1.0
Li Li14 1 0.87354900 0.24524700 0.81343800 1.0
Li Li15 1 0.49968500 0.74532300 0.31283600 1.0
Cr Cr16 1 0.49868300 0.24154000 0.69173100 1.0
Cr Cr17 1 0.63078000 0.80707100 0.18328700 1.0
Cr Cr18 1 0.12985400 0.75376200 0.18835000 1.0
Cr Cr19 1 0.24076500 0.73598800 0.93776300 1.0
Cr Cr20 1 0.73909800 0.68657200 0.93843400 1.0
Cr Cr21 1 0.86985700 0.23285400 0.43996000 1.0
Cr Cr22 1 0.32259000 0.19029600 0.43652600 1.0
Cr Cr23 1 0.54214700 0.80948400 0.68367100 1.0
Cr Cr24 1 0.99969400 0.75100100 0.68955200 1.0
Cr Cr25 1 0.63478300 0.31372100 0.18400700 1.0
Cr Cr26 1 0.12549000 0.24397500 0.19026300 1.0
Cr Cr27 1 0.24144400 0.23481400 0.93930800 1.0
Cr Cr28 1 0.74066900 0.19320000 0.93534000 1.0
Cr Cr29 1 0.37233800 0.73342300 0.43964200 1.0
Cr Cr30 1 0.82470800 0.68774400 0.43814700 1.0
Cr Cr31 1 0.04276300 0.31105100 0.68412900 1.0
P P32 1 0.05890700 0.99676300 0.87631800 1.0
P P33 1 0.56313500 0.94163900 0.87563200 1.0
P P34 1 0.18855300 0.50148300 0.37517500 1.0
P P35 1 0.62707000 0.43817400 0.37447700 1.0
P P36 1 0.87089100 0.05255700 0.62860000 1.0
P P37 1 0.31464700 0.00085400 0.62661200 1.0
P P38 1 0.43481000 0.55107300 0.12729100 1.0
P P39 1 0.93899300 0.50054600 0.12744600 1.0
P P40 1 0.06129200 0.50238200 0.87502400 1.0
P P41 1 0.55795800 0.43915900 0.87452600 1.0
P P42 1 0.69032500 0.99597000 0.37624300 1.0
P P43 1 0.12852800 0.94032300 0.37475700 1.0
P P44 1 0.37158100 0.54934500 0.62954900 1.0
P P45 1 0.81582500 0.50228500 0.62683300 1.0
P P46 1 0.43959600 0.05239200 0.12872700 1.0
P P47 1 0.93757200 0.00104800 0.12578400 1.0
O O48 1 0.65347800 0.37226500 0.61612500 1.0
O O49 1 0.66547900 0.92754700 0.95325900 1.0
O O50 1 0.13197700 0.11618200 0.80081700 1.0
O O51 1 0.64144700 0.13013600 0.80283500 1.0
O O52 1 0.16752600 0.88324100 0.95148000 1.0
O O53 1 0.39865800 0.94255400 0.86291100 1.0
O O54 1 0.01414900 0.22533000 0.61724900 1.0
O O55 1 0.94930200 0.87128300 0.11518300 1.0
O O56 1 0.66433300 0.42566500 0.45174300 1.0
O O57 1 0.59018600 0.62344300 0.30102000 1.0
O O58 1 0.08685400 0.62713300 0.29991600 1.0
O O59 1 0.89679000 0.86733700 0.86463300 1.0
O O60 1 0.11598600 0.38634700 0.45009100 1.0
O O61 1 0.29988700 0.13817700 0.63143000 1.0
O O62 1 0.76943800 0.43805100 0.36365800 1.0
O O63 1 0.54421400 0.77316000 0.88031700 1.0
O O64 1 0.43841700 0.71879200 0.11879600 1.0
O O65 1 0.73152100 0.06529700 0.63478200 1.0
O O66 1 0.19605200 0.37322600 0.36195900 1.0
O O67 1 0.39439600 0.10797700 0.55451900 1.0
O O68 1 0.10057500 0.63857800 0.13182200 1.0
O O69 1 0.90799300 0.86845500 0.70577900 1.0
O O70 1 0.42235200 0.88781700 0.70461400 1.0
O O71 1 0.83146600 0.04614400 0.55606700 1.0
O O72 1 0.03537800 0.62549600 0.88472200 1.0
O O73 1 0.48719600 0.26867000 0.37984400 1.0
O O74 1 0.60096900 0.57001700 0.13263500 1.0
O O75 1 0.82140800 0.60697900 0.05628100 1.0
O O76 1 0.15397200 0.86857500 0.61671900 1.0
O O77 1 0.65946600 0.42507300 0.95227600 1.0
O O78 1 0.63461900 0.62499300 0.80156600 1.0
O O79 1 0.14062200 0.62958800 0.80025000 1.0
O O80 1 0.87605300 0.38567700 0.20613200 1.0
O O81 1 0.36719400 0.36174700 0.20304800 1.0
O O82 1 0.85752100 0.11929600 0.38685800 1.0
O O83 1 0.32534600 0.55080600 0.05325300 1.0
O O84 1 0.16822100 0.38721500 0.95035400 1.0
O O85 1 0.39314700 0.43919100 0.86249400 1.0
O O86 1 0.94810200 0.37040700 0.11615200 1.0
O O87 1 0.51747500 0.71822000 0.62042900 1.0
O O88 1 0.16615700 0.92441000 0.45296900 1.0
O O89 1 0.58731900 0.11761600 0.30041700 1.0
O O90 1 0.09638500 0.13081900 0.30238900 1.0
O O91 1 0.90100900 0.37462700 0.86080400 1.0
O O92 1 0.80229600 0.64331500 0.62981700 1.0
O O93 1 0.61767700 0.88460800 0.45094000 1.0
O O94 1 0.54063900 0.27016500 0.87987400 1.0
O O95 1 0.26796400 0.93820800 0.36308900 1.0
O O96 1 0.44608900 0.22426400 0.11787100 1.0
O O97 1 0.23482600 0.56599100 0.63587400 1.0
O O98 1 0.69621100 0.86412800 0.36476500 1.0
O O99 1 0.89789200 0.60386500 0.55643200 1.0
O O100 1 0.09978700 0.13765800 0.13137800 1.0
O O101 1 0.92116700 0.38803700 0.70568900 1.0
O O102 1 0.40194700 0.36059300 0.70445200 1.0
O O103 1 0.03800200 0.12376900 0.88561000 1.0
O O104 1 0.33280800 0.55103800 0.55476100 1.0
O O105 1 0.98635700 0.77468500 0.37807100 1.0
O O106 1 0.60409700 0.06448000 0.13535800 1.0
O O107 1 0.82199400 0.10899300 0.05349000 1.0
O O108 1 0.37164500 0.86719600 0.20516300 1.0
O O109 1 0.87078900 0.88491000 0.20320800 1.0
O O110 1 0.32826600 0.04905000 0.05518500 1.0
O O111 1 0.35631800 0.62519700 0.38513100 1.0
