LiCu2F7
传统材料 TRAMP-ID: mp-758841 · 空间群: Pna2_1 (#33)
基础信息
化学式
LiCu2F7
MP-ID
mp-758841
元素数
3
位点数
80
密度
3.3121
g/cm³
体积
1,070.98
ų
晶胞参数 a
7.0592
Å
晶胞参数 b
10.5705
Å
晶胞参数 c
14.3525
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
空间群
Pna2_1
点群
mm2
晶体系统
Orthorhombic
Bravais 格子
oP
稳定性
No
堆积分数
-
能量属性
形成能/原子
-1.86044
eV/atom
能量/原子
-4.21138
eV/atom
凸包距离
0.0675
eV/atom
未修正能量
-3.8880
eV/atom
体积/原子
13.39
ų
c/a 比
2.0332
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
15.5235
μB
磁有序
FiM
磁性位点数
32
磁化强度/体积
0.014490
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
F · 0.700
元素家族
N/A
溶质分数
0.300
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.614
家族
F-rich Multi-Component
基质元素
F · 0.700
关联任务
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-758841
参考引用
The crystal structure and related material properties of LiCu2F7 were obtained from the Materials Project database (MP-ID: mp-758841, 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_LiCu2F7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.05921100
_cell_length_b 10.57049300
_cell_length_c 14.35254300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCu2F7
_chemical_formula_sum 'Li8 Cu16 F56'
_cell_volume 1070.97729260
_cell_formula_units_Z 8
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 0.90588800 0.07600900 0.48966000 1.0
Li Li1 1 0.03405800 0.11369800 0.99892100 1.0
Li Li2 1 0.53405800 0.38630200 0.49892100 1.0
Li Li3 1 0.40588800 0.42399100 0.98966000 1.0
Li Li4 1 0.90588800 0.57600900 0.01034000 1.0
Li Li5 1 0.03405800 0.61369800 0.50107900 1.0
Li Li6 1 0.53405800 0.88630200 0.00107900 1.0
Li Li7 1 0.40588800 0.92399100 0.51034000 1.0
Cu Cu8 1 0.02302600 0.03313500 0.68294200 1.0
Cu Cu9 1 0.56123600 0.18123500 0.01323300 1.0
Cu Cu10 1 0.70498700 0.22747500 0.82135100 1.0
Cu Cu11 1 0.70962600 0.23509000 0.33410900 1.0
Cu Cu12 1 0.20962600 0.26491000 0.83410900 1.0
Cu Cu13 1 0.20498700 0.27252500 0.32135100 1.0
Cu Cu14 1 0.06123600 0.31876500 0.51323300 1.0
Cu Cu15 1 0.52302600 0.46686500 0.18294200 1.0
Cu Cu16 1 0.02302600 0.53313500 0.81705800 1.0
Cu Cu17 1 0.56123600 0.68123500 0.48676700 1.0
Cu Cu18 1 0.70498700 0.72747500 0.67864900 1.0
Cu Cu19 1 0.70962600 0.73509000 0.16589100 1.0
Cu Cu20 1 0.20962600 0.76491000 0.66589100 1.0
Cu Cu21 1 0.20498700 0.77252500 0.17864900 1.0
Cu Cu22 1 0.06123600 0.81876500 0.98676700 1.0
Cu Cu23 1 0.52302600 0.96686500 0.31705800 1.0
F F24 1 0.37531600 0.03025400 0.41087200 1.0
F F25 1 0.48364200 0.03514700 0.06994300 1.0
F F26 1 0.73870100 0.06301900 0.38928700 1.0
F F27 1 0.62513500 0.08851800 0.90216100 1.0
F F28 1 0.18407600 0.10624500 0.77071300 1.0
F F29 1 0.79551700 0.10333200 0.73818000 1.0
F F30 1 0.59323700 0.12909700 0.24484100 1.0
F F31 1 0.25135700 0.14457700 0.24022600 1.0
F F32 1 0.81041000 0.17322200 0.05887300 1.0
F F33 1 0.10771500 0.17550800 0.43227400 1.0
F F34 1 0.00127400 0.18878400 0.60097700 1.0
F F35 1 0.28708700 0.19682000 0.95836000 1.0
F F36 1 0.95660400 0.22623600 0.88486300 1.0
F F37 1 0.95047100 0.24033300 0.27273300 1.0
F F38 1 0.45047100 0.25966700 0.77273300 1.0
F F39 1 0.45660400 0.27376400 0.38486300 1.0
F F40 1 0.78708700 0.30318000 0.45836000 1.0
F F41 1 0.50127400 0.31121600 0.10097700 1.0
F F42 1 0.60771500 0.32449200 0.93227400 1.0
F F43 1 0.31041000 0.32677800 0.55887300 1.0
F F44 1 0.75135700 0.35542300 0.74022600 1.0
F F45 1 0.09323700 0.37090300 0.74484100 1.0
F F46 1 0.29551700 0.39666800 0.23818000 1.0
F F47 1 0.68407600 0.39375500 0.27071300 1.0
F F48 1 0.12513500 0.41148200 0.40216100 1.0
F F49 1 0.23870100 0.43698100 0.88928700 1.0
F F50 1 0.98364200 0.46485300 0.56994300 1.0
F F51 1 0.87531600 0.46974600 0.91087200 1.0
F F52 1 0.37531600 0.53025400 0.08912800 1.0
F F53 1 0.48364200 0.53514700 0.43005700 1.0
F F54 1 0.73870100 0.56301900 0.11071300 1.0
F F55 1 0.62513500 0.58851800 0.59783900 1.0
F F56 1 0.18407600 0.60624500 0.72928700 1.0
F F57 1 0.79551700 0.60333200 0.76182000 1.0
F F58 1 0.59323700 0.62909700 0.25515900 1.0
F F59 1 0.25135700 0.64457700 0.25977400 1.0
F F60 1 0.81041000 0.67322200 0.44112700 1.0
F F61 1 0.10771500 0.67550800 0.06772600 1.0
F F62 1 0.00127400 0.68878400 0.89902300 1.0
F F63 1 0.28708700 0.69682000 0.54164000 1.0
F F64 1 0.95660400 0.72623600 0.61513700 1.0
F F65 1 0.95047100 0.74033300 0.22726700 1.0
F F66 1 0.45047100 0.75966700 0.72726700 1.0
F F67 1 0.45660400 0.77376400 0.11513700 1.0
F F68 1 0.78708700 0.80318000 0.04164000 1.0
F F69 1 0.50127400 0.81121600 0.39902300 1.0
F F70 1 0.60771500 0.82449200 0.56772600 1.0
F F71 1 0.31041000 0.82677800 0.94112700 1.0
F F72 1 0.75135700 0.85542300 0.75977400 1.0
F F73 1 0.09323700 0.87090300 0.75515900 1.0
F F74 1 0.29551700 0.89666800 0.26182000 1.0
F F75 1 0.68407600 0.89375500 0.22928700 1.0
F F76 1 0.12513500 0.91148200 0.09783900 1.0
F F77 1 0.23870100 0.93698100 0.61071300 1.0
F F78 1 0.98364200 0.96485300 0.93005700 1.0
F F79 1 0.87531600 0.96974600 0.58912800 1.0