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Ce8Ir3SBr4

Alexandria ALEX

Alex-ID: agm004714980 · 空间群: R-3m (#166)

基础信息

化学式
Ce8Ir3SBr4
Alex-ID
agm004714980
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
439.04
ų
晶胞参数 a
8.2203
Å
晶胞参数 b
8.8775
Å
晶胞参数 c
8.2205
Å
α 角
117.58
°
β 角
120.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ce8Ir3SBr4
Ce
8.00 · 50.0%
Ir
3.00 · 18.8%
S
1.00 · 6.3%
Br
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.0532
eV/atom
形成能
-1.2018
eV/atom
校正后总能量
-104.1025
eV
原始总能量
-103.4390
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
44.2323
总磁矩
8.3359
μB

其他信息

原型 ID

AB3C4D8_70_spg166

分解产物

Ce5Ir3 Ce7Ir3 Ce3IrBr3 Ce2SBr2

计算时间

2023-02-05 19:36:16.204552

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: agm004714980).

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 agm004714980
data_agm004714980
_cell_length_a     8.22030
_cell_length_b     8.87751
_cell_length_c     8.22047
_cell_angle_alpha  117.58201
_cell_angle_beta   119.99929
_cell_angle_gamma  90.00000
_cell_volume       439.04184
_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
  Ce1 Ce 0.23546 0.70490 0.96947 1.00000
  Ce2 Ce 0.23545 0.70489 0.47090 1.00000
  Ce3 Ce 0.26785 0.30358 0.53569 1.00000
  Ce4 Ce 0.73401 0.70490 0.96947 1.00000
  Ce5 Ce 0.26599 0.29510 0.03053 1.00000
  Ce6 Ce 0.73215 0.69642 0.46431 1.00000
  Ce7 Ce 0.76455 0.29511 0.52910 1.00000
  Ce8 Ce 0.76454 0.29510 0.03053 1.00000
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
  Ir2 Ir 0.50000 0.50000 0.50000 1.00000
  Ir3 Ir 0.00000 0.50000 0.50000 1.00000
  S1 S 0.00000 0.50000 0.00000 1.00000
  Br1 Br 0.50000 0.00000 0.00000 1.00000
  Br2 Br 0.50000 0.00000 0.50000 1.00000
  Br3 Br 0.00000 0.00000 0.00000 1.00000
  Br4 Br 0.00000 0.00000 0.50000 1.00000
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