Co2SeBr2O3
Alexandria ALEXAlex-ID: agm019660065 · 空间群: Pccn (#56)
基础信息
化学式
Co2SeBr2O3
Alex-ID
agm019660065
元素数
4
位点数
64
空间群
Pccn (#56)
晶系
orthorhombic
体积
1,414.28
ų
晶胞参数 a
7.8924
Å
晶胞参数 b
10.6868
Å
晶胞参数 c
16.7683
Å
α 角
90.05
°
β 角
90.41
°
γ 角
90.00
°
组成
元素组成（原子分数）
组成信息
化学式
Co2SeBr2O3
Co
16.00 · 25.0%
Se
8.00 · 12.5%
Br
16.00 · 25.0%
O
24.00 · 37.5%
能量与稳定性
凸包上方能量
0.0010
eV/atom
形成能
-1.0295
eV/atom
校正后总能量
-353.5539
eV
原始总能量
-306.7149
eV
电子结构
间接带隙
2.2561
eV
直接带隙
2.2961
eV
费米能级态密度
0.0000
总磁矩
48.4681
μB
其他信息
原型 ID
AB2C2D3_17_spg56
分解产物
Co2SeBr2O3
计算时间
2025-04-02 21:59:26.754363
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: agm019660065).
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 agm019660065
data_agm019660065
_cell_length_a 7.89240
_cell_length_b 10.68685
_cell_length_c 16.76830
_cell_angle_alpha 90.04574
_cell_angle_beta 90.40978
_cell_angle_gamma 90.00480
_cell_volume 1414.28393
_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 0.89110 0.78084 0.53666 1.00000
Co2 Co 0.64469 0.99742 0.59704 1.00000
Co3 Co 0.61010 0.21935 0.03658 1.00000
Co4 Co 0.88989 0.71927 0.96339 1.00000
Co5 Co 0.85825 0.00285 0.09716 1.00000
Co6 Co 0.35531 0.00258 0.40296 1.00000
Co7 Co 0.11011 0.28073 0.03661 1.00000
Co8 Co 0.64175 0.50268 0.90281 1.00000
Co9 Co 0.39109 0.71927 0.53664 1.00000
Co10 Co 0.85532 0.49719 0.40299 1.00000
Co11 Co 0.14468 0.50281 0.59701 1.00000
Co12 Co 0.10890 0.21916 0.46334 1.00000
Co13 Co 0.38990 0.78065 0.96342 1.00000
Co14 Co 0.60891 0.28073 0.46336 1.00000
Co15 Co 0.35825 0.49732 0.09719 1.00000
Co16 Co 0.14175 0.99715 0.90284 1.00000
Se1 Se 0.28263 0.04053 0.08536 1.00000
Se2 Se 0.78262 0.45968 0.08535 1.00000
Se3 Se 0.72004 0.54059 0.58549 1.00000
Se4 Se 0.22006 0.95966 0.58548 1.00000
Se5 Se 0.71737 0.95947 0.91464 1.00000
Se6 Se 0.27996 0.45941 0.41451 1.00000
Se7 Se 0.21738 0.54032 0.91465 1.00000
Se8 Se 0.77994 0.04034 0.41452 1.00000
Br1 Br 0.33380 0.89159 0.81602 1.00000
Br2 Br 0.42803 0.78512 0.38737 1.00000
Br3 Br 0.16046 0.10767 0.31607 1.00000
Br4 Br 0.43104 0.71487 0.11270 1.00000
Br5 Br 0.83380 0.60820 0.81603 1.00000
Br6 Br 0.66042 0.39197 0.31612 1.00000
Br7 Br 0.33958 0.60803 0.68388 1.00000
Br8 Br 0.06894 0.21462 0.88731 1.00000
Br9 Br 0.66620 0.10841 0.18398 1.00000
Br10 Br 0.16620 0.39180 0.18397 1.00000
Br11 Br 0.57197 0.21488 0.61263 1.00000
Br12 Br 0.07203 0.28539 0.61261 1.00000
Br13 Br 0.83954 0.89233 0.68393 1.00000
Br14 Br 0.92797 0.71461 0.38739 1.00000
Br15 Br 0.93106 0.78538 0.11269 1.00000
Br16 Br 0.56896 0.28513 0.88730 1.00000
O1 O 0.20935 0.45351 0.00342 1.00000
O2 O 0.92889 0.59423 0.58075 1.00000
O3 O 0.14304 0.68414 0.94786 1.00000
O4 O 0.29065 0.54650 0.50326 1.00000
O5 O 0.85696 0.31586 0.05214 1.00000
O6 O 0.85527 0.18415 0.44777 1.00000
O7 O 0.57364 0.40607 0.08063 1.00000
O8 O 0.79069 0.95352 0.50329 1.00000
O9 O 0.14473 0.81585 0.55223 1.00000
O10 O 0.35700 0.18425 0.05214 1.00000
O11 O 0.07365 0.09411 0.08062 1.00000
O12 O 0.92635 0.90589 0.91938 1.00000
O13 O 0.70935 0.45350 0.49674 1.00000
O14 O 0.35529 0.31571 0.44779 1.00000
O15 O 0.07111 0.40577 0.41925 1.00000
O16 O 0.29068 0.95350 0.99660 1.00000
O17 O 0.64471 0.68429 0.55221 1.00000
O18 O 0.64300 0.81575 0.94786 1.00000
O19 O 0.79065 0.54649 0.99658 1.00000
O20 O 0.70932 0.04650 0.00340 1.00000
O21 O 0.20931 0.04648 0.49671 1.00000
O22 O 0.42889 0.90599 0.58074 1.00000
O23 O 0.57111 0.09401 0.41926 1.00000
O24 O 0.42636 0.59393 0.91937 1.00000
