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Cs2TiBeS4

Alexandria ALEX

Alex-ID: agm021065322 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式
Cs2TiBeS4
Alex-ID
agm021065322
元素数
4
位点数
16
空间群
Fddd (#70)
晶系
orthorhombic
体积
498.51
ų
晶胞参数 a
14.4905
Å
晶胞参数 b
12.8888
Å
晶胞参数 c
7.6867
Å
α 角
85.59
°
β 角
62.48
°
γ 角
31.93
°

组成

元素组成（原子分数）
组成信息
化学式
Cs2TiBeS4
Cs
4.00 · 25.0%
Ti
2.00 · 12.5%
Be
2.00 · 12.5%
S
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-1.6695
eV/atom
校正后总能量
-86.3997
eV
原始总能量
-81.0920
eV

电子结构

间接带隙
2.1051
eV
直接带隙
2.1061
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_114_spg70

分解产物

Cs2TiBeS4

计算时间

2024-08-25 13:20:25.861654

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: agm021065322).

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 agm021065322
data_agm021065322
_cell_length_a     14.49049
_cell_length_b     12.88875
_cell_length_c     7.68670
_cell_angle_alpha  85.59148
_cell_angle_beta   62.47768
_cell_angle_gamma  31.93084
_cell_volume       498.50937
_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 0.17542 0.17542 0.82458 1.00000
  Cs2 Cs 0.82458 0.82458 0.17542 1.00000
  Cs3 Cs 0.07458 0.07458 0.42542 1.00000
  Cs4 Cs 0.42542 0.42542 0.07458 1.00000
  Ti1 Ti 0.75000 0.75000 0.75000 1.00000
  Ti2 Ti 0.50000 0.50000 0.50000 1.00000
  Be1 Be 0.25000 0.25000 0.25000 1.00000
  Be2 Be 0.00000 0.00000 0.00000 1.00000
  S1 S 0.80446 0.10032 0.36763 1.00000
  S2 S 0.72758 0.36763 0.10032 1.00000
  S3 S 0.36763 0.72758 0.80446 1.00000
  S4 S 0.10032 0.80446 0.72758 1.00000
  S5 S 0.44554 0.14968 0.88237 1.00000
  S6 S 0.52242 0.88237 0.14968 1.00000
  S7 S 0.88237 0.52242 0.44554 1.00000
  S8 S 0.14968 0.44554 0.52242 1.00000
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