导航

HEAS Data Platform · 材料科学计算数据库

Cr4Se8I

Alexandria ALEX

Alex-ID: agm098063545 · 空间群: P1 (#1)

基础信息

化学式
Cr4Se8I
Alex-ID
agm098063545
元素数
3
位点数
13
空间群
P1 (#1)
晶系
triclinic
体积
362.09
ų
晶胞参数 a
3.7048
Å
晶胞参数 b
9.7057
Å
晶胞参数 c
11.0906
Å
α 角
67.56
°
β 角
92.16
°
γ 角
100.59
°

组成

元素组成(原子分数)
组成信息
化学式
Cr4Se8I
Cr
4.00 · 30.8%
Se
8.00 · 61.5%
I
1.00 · 7.7%

能量与稳定性

凸包上方能量
0.0665
eV/atom
形成能
-0.3886
eV/atom
校正后总能量
-73.0206
eV
原始总能量
-73.0206
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0229
eV
费米能级态密度
4.9976
总磁矩
10.9913
μB

其他信息

原型 ID

AB4C8_1584_spg1

分解产物

CrSe2 Se CrI3

计算时间

2025-06-13 06:47:13

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: agm098063545).

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 agm098063545
data_agm098063545
_cell_length_a     3.70483
_cell_length_b     9.70569
_cell_length_c     11.09061
_cell_angle_alpha  67.55884
_cell_angle_beta   92.15757
_cell_angle_gamma  100.58946
_cell_volume       362.08617
_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
  Cr1 Cr 0.95482 0.12905 0.70520 1.00000
  Cr2 Cr 0.15147 0.47853 0.08184 1.00000
  Cr3 Cr 0.62310 0.47606 0.70610 1.00000
  Cr4 Cr 0.28830 0.79323 0.69472 1.00000
  Se1 Se 0.57462 0.28221 0.16423 1.00000
  Se2 Se 0.73608 0.66155 0.07687 1.00000
  Se3 Se 0.16020 0.52113 0.84582 1.00000
  Se4 Se 0.41642 0.08171 0.57626 1.00000
  Se5 Se 0.74889 0.74534 0.55999 1.00000
  Se6 Se 0.44975 0.41518 0.29521 1.00000
  Se7 Se 0.07627 0.40845 0.58414 1.00000
  Se8 Se 0.82763 0.84402 0.82718 1.00000
  I1 I 0.49246 0.16353 0.88244 1.00000
获取直接链接