CoPH6O6F
Alexandria ALEXAlex-ID: agm005259273 · 空间群: P-1 (#2)
基础信息
化学式
CoPH6O6F
Alex-ID
agm005259273
元素数
5
位点数
60
空间群
P-1 (#2)
晶系
triclinic
体积
555.41
ų
晶胞参数 a
4.8047
Å
晶胞参数 b
11.3432
Å
晶胞参数 c
10.3678
Å
α 角
96.42
°
β 角
98.41
°
γ 角
89.85
°
组成
元素组成（原子分数）
组成信息
化学式
CoPH6O6F
Co
4.00 · 6.7%
P
4.00 · 6.7%
H
24.00 · 40.0%
O
24.00 · 40.0%
F
4.00 · 6.7%
能量与稳定性
凸包上方能量
0.0096
eV/atom
形成能
-1.7890
eV/atom
校正后总能量
-359.9081
eV
原始总能量
-335.5572
eV
电子结构
间接带隙
2.9168
eV
直接带隙
2.9168
eV
费米能级态密度
0.0000
总磁矩
12.0033
μB
其他信息
原型 ID
ABCD6E6_5_spg2
分解产物
CoP2(H4O5)2 H2O CoF2
计算时间
2023-01-01 22:41:52.121682
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: agm005259273).
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 agm005259273
data_agm005259273
_cell_length_a 4.80467
_cell_length_b 11.34324
_cell_length_c 10.36776
_cell_angle_alpha 96.42279
_cell_angle_beta 98.40633
_cell_angle_gamma 89.84989
_cell_volume 555.41479
_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
Co1 Co 0.00000 0.50000 0.00000 1.00000
Co2 Co 0.50000 0.00000 0.50000 1.00000
Co3 Co 0.00000 0.00000 0.00000 1.00000
Co4 Co 0.50000 0.50000 0.50000 1.00000
P1 P 0.06590 0.41749 0.69427 1.00000
P2 P 0.06593 0.91748 0.69427 1.00000
P3 P 0.93407 0.08252 0.30573 1.00000
P4 P 0.93410 0.58251 0.30573 1.00000
H1 H 0.50847 0.38853 0.89473 1.00000
H2 H 0.50845 0.88854 0.89471 1.00000
H3 H 0.49155 0.11146 0.10529 1.00000
H4 H 0.49153 0.61147 0.10527 1.00000
H5 H 0.73491 0.28546 0.92163 1.00000
H6 H 0.73493 0.78547 0.92161 1.00000
H7 H 0.26507 0.21453 0.07839 1.00000
H8 H 0.26509 0.71454 0.07837 1.00000
H9 H 0.25045 0.40682 0.20790 1.00000
H10 H 0.25051 0.90684 0.20790 1.00000
H11 H 0.74949 0.09316 0.79210 1.00000
H12 H 0.74955 0.59318 0.79210 1.00000
H13 H 0.45770 0.38675 0.09916 1.00000
H14 H 0.45774 0.88677 0.09916 1.00000
H15 H 0.54226 0.11323 0.90084 1.00000
H16 H 0.54230 0.61325 0.90084 1.00000
H17 H 0.65903 0.27012 0.40663 1.00000
H18 H 0.65900 0.77010 0.40663 1.00000
H19 H 0.34100 0.22990 0.59337 1.00000
H20 H 0.34097 0.72988 0.59337 1.00000
H21 H 0.87077 0.37231 0.38918 1.00000
H22 H 0.87071 0.87226 0.38916 1.00000
H23 H 0.12929 0.12774 0.61084 1.00000
H24 H 0.12923 0.62769 0.61082 1.00000
O1 O 0.19979 0.44120 0.83897 1.00000
O2 O 0.19982 0.94118 0.83899 1.00000
O3 O 0.80018 0.05882 0.16101 1.00000
O4 O 0.80021 0.55880 0.16103 1.00000
O5 O 0.27822 0.38549 0.60103 1.00000
O6 O 0.27827 0.88546 0.60105 1.00000
O7 O 0.72173 0.11454 0.39895 1.00000
O8 O 0.72178 0.61451 0.39897 1.00000
O9 O 0.85584 0.01370 0.65468 1.00000
O10 O 0.85580 0.51372 0.65468 1.00000
O11 O 0.14420 0.48628 0.34532 1.00000
O12 O 0.14416 0.98630 0.34532 1.00000
O13 O 0.68604 0.36799 0.95193 1.00000
O14 O 0.68604 0.86801 0.95190 1.00000
O15 O 0.31396 0.13199 0.04810 1.00000
O16 O 0.31396 0.63201 0.04807 1.00000
O17 O 0.26130 0.37716 0.11391 1.00000
O18 O 0.26135 0.87717 0.11392 1.00000
O19 O 0.73865 0.12283 0.88608 1.00000
O20 O 0.73870 0.62284 0.88609 1.00000
O21 O 0.67304 0.35610 0.39696 1.00000
O22 O 0.67297 0.85607 0.39693 1.00000
O23 O 0.32703 0.14393 0.60307 1.00000
O24 O 0.32696 0.64391 0.60304 1.00000
F1 F 0.88278 0.29868 0.68725 1.00000
F2 F 0.88284 0.79866 0.68722 1.00000
F3 F 0.11716 0.20134 0.31278 1.00000
F4 F 0.11722 0.70132 0.31275 1.00000
