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Ba2CrCoF9

Alexandria ALEX

Alex-ID: agm021649005 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式
Ba2CrCoF9
Alex-ID
agm021649005
元素数
4
位点数
52
空间群
P2_1/c (#14)
晶系
monoclinic
体积
792.43
ų
晶胞参数 a
5.7791
Å
晶胞参数 b
17.9343
Å
晶胞参数 c
9.4432
Å
α 角
90.00
°
β 角
125.94
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ba2CrCoF9
Ba
8.00 · 15.4%
Cr
4.00 · 7.7%
Co
4.00 · 7.7%
F
36.00 · 69.2%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-3.4549
eV/atom
校正后总能量
-313.1657
eV
原始总能量
-297.6177
eV

电子结构

间接带隙
2.7688
eV
直接带隙
2.7704
eV
费米能级态密度
0.0000
总磁矩
24.0000
μB

其他信息

原型 ID

ABC2D9_45_spg14

分解产物

Ba2CrCoF9

计算时间

2025-01-01 16:36:13

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: agm021649005).

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

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm021649005
data_agm021649005
_cell_length_a     5.77915
_cell_length_b     17.93435
_cell_length_c     9.44321
_cell_angle_alpha  90.00000
_cell_angle_beta   125.93957
_cell_angle_gamma  90.00000
_cell_volume       792.42671
_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
  Ba1 Ba 0.94510 0.03723 0.18990 1.00000
  Ba2 Ba 0.05490 0.53723 0.31010 1.00000
  Ba3 Ba 0.05490 0.96277 0.81010 1.00000
  Ba4 Ba 0.94510 0.46277 0.68990 1.00000
  Ba5 Ba 0.19350 0.28101 0.41728 1.00000
  Ba6 Ba 0.80650 0.78101 0.08272 1.00000
  Ba7 Ba 0.80650 0.71899 0.58272 1.00000
  Ba8 Ba 0.19350 0.21899 0.91728 1.00000
  Cr1 Cr 0.63778 0.37698 0.90986 1.00000
  Cr2 Cr 0.36222 0.87698 0.59014 1.00000
  Cr3 Cr 0.36222 0.62302 0.09014 1.00000
  Cr4 Cr 0.63778 0.12302 0.40986 1.00000
  Co1 Co 0.44593 0.08803 0.72378 1.00000
  Co2 Co 0.55407 0.58803 0.77622 1.00000
  Co3 Co 0.55407 0.91197 0.27622 1.00000
  Co4 Co 0.44593 0.41197 0.22378 1.00000
  F1 F 0.88093 0.41406 0.38902 1.00000
  F2 F 0.11907 0.91406 0.11098 1.00000
  F3 F 0.11907 0.58594 0.61098 1.00000
  F4 F 0.88093 0.08594 0.88902 1.00000
  F5 F 0.37434 0.19523 0.69811 1.00000
  F6 F 0.62566 0.69523 0.80189 1.00000
  F7 F 0.62566 0.80477 0.30189 1.00000
  F8 F 0.37434 0.30477 0.19811 1.00000
  F9 F 0.73262 0.29059 0.05495 1.00000
  F10 F 0.26738 0.79059 0.44505 1.00000
  F11 F 0.26738 0.70941 0.94505 1.00000
  F12 F 0.73262 0.20941 0.55495 1.00000
  F13 F 0.52400 0.46842 0.76186 1.00000
  F14 F 0.47600 0.96842 0.73814 1.00000
  F15 F 0.47600 0.53158 0.23814 1.00000
  F16 F 0.52400 0.03158 0.26186 1.00000
  F17 F 0.42812 0.08315 0.93193 1.00000
  F18 F 0.57188 0.58315 0.56807 1.00000
  F19 F 0.57188 0.91685 0.06807 1.00000
  F20 F 0.42812 0.41685 0.43193 1.00000
  F21 F 0.80166 0.16306 0.29653 1.00000
  F22 F 0.19834 0.66306 0.20347 1.00000
  F23 F 0.19834 0.83694 0.70347 1.00000
  F24 F 0.80166 0.33694 0.79653 1.00000
  F25 F 0.26071 0.33779 0.73173 1.00000
  F26 F 0.73929 0.83779 0.76827 1.00000
  F27 F 0.73929 0.66221 0.26827 1.00000
  F28 F 0.26071 0.16221 0.23173 1.00000
  F29 F 0.44937 0.07777 0.50786 1.00000
  F30 F 0.55063 0.57777 0.99214 1.00000
  F31 F 0.55063 0.92223 0.49214 1.00000
  F32 F 0.44937 0.42223 0.00786 1.00000
  F33 F 0.99705 0.42851 0.08061 1.00000
  F34 F 0.00295 0.92851 0.41939 1.00000
  F35 F 0.00295 0.57149 0.91939 1.00000
  F36 F 0.99705 0.07149 0.58061 1.00000
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