导航

HEAS Data Platform · 材料科学计算数据库

Ce2SiBr3

Alexandria ALEX

Alex-ID: agm003425035 · 空间群: C2/m (#12)

基础信息

化学式
Ce2SiBr3
Alex-ID
agm003425035
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
412.11
ų
晶胞参数 a
4.5653
Å
晶胞参数 b
9.5059
Å
晶胞参数 c
10.4171
Å
α 角
71.96
°
β 角
77.34
°
γ 角
76.11
°

组成

元素组成(原子分数)
组成信息
化学式
Ce2SiBr3
Ce
4.00 · 33.3%
Si
2.00 · 16.7%
Br
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.1811
eV/atom
形成能
-1.2737
eV/atom
校正后总能量
-59.9028
eV
原始总能量
-59.9028
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0055
eV
费米能级态密度
28.7083
总磁矩
3.9775
μB

其他信息

原型 ID

AB2C3_914_spg12

分解产物

Ce2Br5 Ce4SiBr6 CeSiBr

计算时间

2022-02-14 18:48:47.476606

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: agm003425035).

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 agm003425035
data_agm003425035
_cell_length_a     4.56526
_cell_length_b     9.50594
_cell_length_c     10.41711
_cell_angle_alpha  71.96024
_cell_angle_beta   77.34246
_cell_angle_gamma  76.10598
_cell_volume       412.10872
_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 0.86603 0.47318 0.79476 1.00000
  Ce2 Ce 0.13397 0.52682 0.20524 1.00000
  Ce3 Ce 0.61442 0.20182 0.56933 1.00000
  Ce4 Ce 0.38558 0.79818 0.43067 1.00000
  Si1 Si 0.44298 0.49870 0.61534 1.00000
  Si2 Si 0.55702 0.50130 0.38466 1.00000
  Br1 Br 0.04135 0.14290 0.77440 1.00000
  Br2 Br 0.95865 0.85710 0.22560 1.00000
  Br3 Br 0.66791 0.66756 0.99663 1.00000
  Br4 Br 0.33209 0.33244 0.00337 1.00000
  Br5 Br 0.76806 0.84352 0.62036 1.00000
  Br6 Br 0.23194 0.15648 0.37964 1.00000
获取直接链接