CaBPF10
Alexandria ALEXAlex-ID: agm022299540 · 空间群: Pnma (#62)
基础信息
化学式
CaBPF10
Alex-ID
agm022299540
元素数
4
位点数
52
空间群
Pnma (#62)
晶系
orthorhombic
体积
665.67
ų
晶胞参数 a
5.5703
Å
晶胞参数 b
10.2253
Å
晶胞参数 c
11.6870
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
组成
元素组成（原子分数）
组成信息
化学式
CaBPF10
Ca
4.00 · 7.7%
B
4.00 · 7.7%
P
4.00 · 7.7%
F
40.00 · 76.9%
能量与稳定性
凸包上方能量
0.0000
eV/atom
形成能
-3.3549
eV/atom
校正后总能量
-287.6317
eV
原始总能量
-287.6317
eV
电子结构
间接带隙
7.2855
eV
直接带隙
7.2855
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB
其他信息
原型 ID
ABCD10_0_spg62
分解产物
CaB2F8 PF5 CaF2
计算时间
2024-12-25 01:23:52
引用参考
Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm022299540).
文献引用
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
BibTeX
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}晶体结构 3D 渲染
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样式: Ball & Stick
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm022299540
data_agm022299540
_cell_length_a 5.57028
_cell_length_b 10.22529
_cell_length_c 11.68702
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 665.66584
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca1 Ca 0.25000 0.28998 0.86194 1.00000
Ca2 Ca 0.25000 0.78998 0.63806 1.00000
Ca3 Ca 0.75000 0.71002 0.13806 1.00000
Ca4 Ca 0.75000 0.21002 0.36194 1.00000
B1 B 0.25000 0.64983 0.93686 1.00000
B2 B 0.25000 0.14983 0.56314 1.00000
B3 B 0.75000 0.35017 0.06314 1.00000
B4 B 0.75000 0.85017 0.43686 1.00000
P1 P 0.75000 0.00444 0.80385 1.00000
P2 P 0.75000 0.50444 0.69615 1.00000
P3 P 0.25000 0.99556 0.19615 1.00000
P4 P 0.25000 0.49556 0.30385 1.00000
F1 F 0.04334 0.69054 0.99835 1.00000
F2 F 0.45666 0.19054 0.50165 1.00000
F3 F 0.54334 0.30946 0.00165 1.00000
F4 F 0.95666 0.80946 0.49835 1.00000
F5 F 0.95666 0.30946 0.00165 1.00000
F6 F 0.54334 0.80946 0.49835 1.00000
F7 F 0.45666 0.69054 0.99835 1.00000
F8 F 0.04334 0.19054 0.50165 1.00000
F9 F 0.25000 0.51279 0.92515 1.00000
F10 F 0.25000 0.01279 0.57485 1.00000
F11 F 0.75000 0.48721 0.07485 1.00000
F12 F 0.75000 0.98721 0.42515 1.00000
F13 F 0.25000 0.70857 0.82762 1.00000
F14 F 0.25000 0.20857 0.67238 1.00000
F15 F 0.75000 0.29143 0.17238 1.00000
F16 F 0.75000 0.79143 0.32762 1.00000
F17 F 0.75000 0.92507 0.92222 1.00000
F18 F 0.75000 0.42507 0.57778 1.00000
F19 F 0.25000 0.07493 0.07778 1.00000
F20 F 0.25000 0.57493 0.42222 1.00000
F21 F 0.95854 0.90458 0.75274 1.00000
F22 F 0.54146 0.40458 0.74726 1.00000
F23 F 0.45854 0.09542 0.24726 1.00000
F24 F 0.04146 0.59542 0.25274 1.00000
F25 F 0.04146 0.09542 0.24726 1.00000
F26 F 0.45854 0.59542 0.25274 1.00000
F27 F 0.54146 0.90458 0.75274 1.00000
F28 F 0.95854 0.40458 0.74726 1.00000
F29 F 0.75000 0.08359 0.68539 1.00000
F30 F 0.75000 0.58359 0.81461 1.00000
F31 F 0.25000 0.91641 0.31461 1.00000
F32 F 0.25000 0.41641 0.18539 1.00000
F33 F 0.53846 0.10194 0.85395 1.00000
F34 F 0.96154 0.60194 0.64605 1.00000
F35 F 0.03846 0.89806 0.14605 1.00000
F36 F 0.46154 0.39806 0.35395 1.00000
F37 F 0.46154 0.89806 0.14605 1.00000
F38 F 0.03846 0.39806 0.35395 1.00000
F39 F 0.96154 0.10194 0.85395 1.00000
F40 F 0.53846 0.60194 0.64605 1.00000
