Sr2Cr3(BiSe3)4

Alexandria ALEX

Alex-ID: agm009356562 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Sr2Cr3(BiSe3)4

Alex-ID

agm009356562

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

548.21

Å³

晶胞参数 a

10.7770

晶胞参数 b

10.7770

晶胞参数 c

15.9121

α 角

54.63

β 角

54.63

γ 角

21.54

组成

元素组成（原子分数）

组成信息

化学式

Sr2Cr3(BiSe3)4

2.00 · 9.5%

3.00 · 14.3%

4.00 · 19.0%

12.00 · 57.1%

能量与稳定性

凸包上方能量

0.0607

eV/atom

形成能

-0.6916

eV/atom

校正后总能量

-104.1843

原始总能量

-104.1843

电子结构

间接带隙

0.0000

直接带隙

0.0380

费米能级态密度

6.5374

总磁矩

10.0051

μB

其他信息

原型 ID

A2B3C4D12_22_spg12

分解产物

Cr2Se3 SrSe Bi Bi2Se3

计算时间

2024-05-03 18:25:26.693497

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: agm009356562).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm009356562
data_agm009356562
_cell_length_a     10.77702
_cell_length_b     10.77702
_cell_length_c     15.91213
_cell_angle_alpha  54.62957
_cell_angle_beta   54.62957
_cell_angle_gamma  21.53953
_cell_volume       548.21433
_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
  Sr1 Sr 0.23941 0.23941 0.85950 1.00000
  Sr2 Sr 0.76059 0.76059 0.14050 1.00000
  Cr1 Cr 0.20037 0.20037 0.62538 1.00000
  Cr2 Cr 0.79963 0.79963 0.37462 1.00000
  Cr3 Cr 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.10102 0.10102 0.46336 1.00000
  Bi2 Bi 0.89898 0.89898 0.53664 1.00000
  Bi3 Bi 0.45673 0.45673 0.81661 1.00000
  Bi4 Bi 0.54327 0.54327 0.18339 1.00000
  Se1 Se 0.06457 0.06457 0.80150 1.00000
  Se2 Se 0.93543 0.93543 0.19850 1.00000
  Se3 Se 0.58781 0.58781 0.97989 1.00000
  Se4 Se 0.41219 0.41219 0.02011 1.00000
  Se5 Se 0.83309 0.83309 0.89977 1.00000
  Se6 Se 0.16691 0.16691 0.10023 1.00000
  Se7 Se 0.41718 0.41718 0.64400 1.00000
  Se8 Se 0.58282 0.58282 0.35600 1.00000
  Se9 Se 0.25908 0.25908 0.30801 1.00000
  Se10 Se 0.74092 0.74092 0.69199 1.00000
  Se11 Se 0.33470 0.33470 0.44722 1.00000
  Se12 Se 0.66530 0.66530 0.55278 1.00000

获取直接链接