导航

HEAS Data Platform · 材料科学计算数据库

CsBaCr3F12

Alexandria ALEX

Alex-ID: agm005243641 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式
CsBaCr3F12
Alex-ID
agm005243641
元素数
4
位点数
68
空间群
C2/c (#15)
晶系
monoclinic
体积
1,116.71
ų
晶胞参数 a
10.0968
Å
晶胞参数 b
10.0968
Å
晶胞参数 c
15.3222
Å
α 角
60.83
°
β 角
60.83
°
γ 角
59.83
°

组成

元素组成（原子分数）
组成信息
化学式
CsBaCr3F12
Cs
4.00 · 5.9%
Ba
4.00 · 5.9%
Cr
12.00 · 17.6%
F
48.00 · 70.6%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-3.2989
eV/atom
校正后总能量
-419.1059
eV
原始总能量
-394.9499
eV

电子结构

间接带隙
2.8702
eV
直接带隙
2.8885
eV
费米能级态密度
0.0000
总磁矩
36.0000
μB

其他信息

原型 ID

ABC3D12_16_spg15

分解产物

CsBaCr3F12

计算时间

2023-01-01 22:41:50.189676

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: agm005243641).

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 agm005243641
data_agm005243641
_cell_length_a     10.09678
_cell_length_b     10.09678
_cell_length_c     15.32215
_cell_angle_alpha  60.82972
_cell_angle_beta   60.82972
_cell_angle_gamma  59.83298
_cell_volume       1116.70927
_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
  Cs1 Cs 0.27739 0.49734 0.96614 1.00000
  Cs2 Cs 0.49734 0.27739 0.46614 1.00000
  Cs3 Cs 0.72261 0.50266 0.03386 1.00000
  Cs4 Cs 0.50266 0.72261 0.53386 1.00000
  Ba1 Ba 0.73911 0.00175 0.00163 1.00000
  Ba2 Ba 0.00175 0.73911 0.50163 1.00000
  Ba3 Ba 0.99825 0.26089 0.49837 1.00000
  Ba4 Ba 0.26089 0.99825 0.99837 1.00000
  Cr1 Cr 0.14647 0.41002 0.77006 1.00000
  Cr2 Cr 0.84801 0.95346 0.23803 1.00000
  Cr3 Cr 0.95346 0.84801 0.73803 1.00000
  Cr4 Cr 0.40972 0.77735 0.27317 1.00000
  Cr5 Cr 0.59028 0.22265 0.72683 1.00000
  Cr6 Cr 0.85353 0.58998 0.22994 1.00000
  Cr7 Cr 0.22265 0.59028 0.22683 1.00000
  Cr8 Cr 0.41002 0.14647 0.27006 1.00000
  Cr9 Cr 0.04654 0.15199 0.26197 1.00000
  Cr10 Cr 0.15199 0.04654 0.76197 1.00000
  Cr11 Cr 0.77735 0.40972 0.77317 1.00000
  Cr12 Cr 0.58998 0.85353 0.72994 1.00000
  F1 F 0.06439 0.88924 0.58878 1.00000
  F2 F 0.17898 0.91903 0.29533 1.00000
  F3 F 0.21280 0.18479 0.78089 1.00000
  F4 F 0.17856 0.16637 0.61680 1.00000
  F5 F 0.44932 0.91744 0.30562 1.00000
  F6 F 0.08097 0.82102 0.20467 1.00000
  F7 F 0.08256 0.55068 0.19438 1.00000
  F8 F 0.47728 0.88093 0.12150 1.00000
  F9 F 0.88924 0.06439 0.08878 1.00000
  F10 F 0.11288 0.88712 0.75000 1.00000
  F11 F 0.66379 0.33099 0.57857 1.00000
  F12 F 0.37663 0.62337 0.25000 1.00000
  F13 F 0.82102 0.08097 0.70467 1.00000
  F14 F 0.11995 0.32503 0.91733 1.00000
  F15 F 0.83363 0.82144 0.88320 1.00000
  F16 F 0.91744 0.44932 0.80562 1.00000
  F17 F 0.78720 0.81521 0.21911 1.00000
  F18 F 0.09520 0.62238 0.77230 1.00000
  F19 F 0.62238 0.09520 0.27230 1.00000
  F20 F 0.55068 0.08256 0.69438 1.00000
  F21 F 0.88005 0.67497 0.08267 1.00000
  F22 F 0.48923 0.17208 0.12425 1.00000
  F23 F 0.91903 0.17898 0.79533 1.00000
  F24 F 0.90480 0.37762 0.22770 1.00000
  F25 F 0.81521 0.78720 0.71911 1.00000
  F26 F 0.67497 0.88005 0.58267 1.00000
  F27 F 0.82144 0.83363 0.38320 1.00000
  F28 F 0.11076 0.93561 0.91122 1.00000
  F29 F 0.52272 0.11907 0.87850 1.00000
  F30 F 0.82792 0.51077 0.37575 1.00000
  F31 F 0.62803 0.61863 0.26554 1.00000
  F32 F 0.33621 0.66901 0.42143 1.00000
  F33 F 0.61863 0.62803 0.76554 1.00000
  F34 F 0.33099 0.66379 0.07857 1.00000
  F35 F 0.93561 0.11076 0.41122 1.00000
  F36 F 0.16637 0.17856 0.11680 1.00000
  F37 F 0.62337 0.37663 0.75000 1.00000
  F38 F 0.11907 0.52272 0.37850 1.00000
  F39 F 0.17208 0.48923 0.62425 1.00000
  F40 F 0.88093 0.47728 0.62150 1.00000
  F41 F 0.18479 0.21280 0.28089 1.00000
  F42 F 0.32503 0.11995 0.41733 1.00000
  F43 F 0.88712 0.11288 0.25000 1.00000
  F44 F 0.38137 0.37197 0.23446 1.00000
  F45 F 0.66901 0.33621 0.92143 1.00000
  F46 F 0.51077 0.82792 0.87575 1.00000
  F47 F 0.37762 0.90480 0.72770 1.00000
  F48 F 0.37197 0.38137 0.73446 1.00000
获取直接链接