导航

HEAS Data Platform · 材料科学计算数据库

Cs2CaBe

Alexandria ALEX

Alex-ID: agm005497964 · 空间群: I-42d (#122)

基础信息

化学式
Cs2CaBe
Alex-ID
agm005497964
元素数
3
位点数
8
空间群
I-42d (#122)
晶系
tetragonal
体积
547.94
ų
晶胞参数 a
10.0915
Å
晶胞参数 b
10.0915
Å
晶胞参数 c
10.0915
Å
α 角
94.87
°
β 角
94.87
°
γ 角
146.13
°

组成

元素组成(原子分数)
组成信息
化学式
Cs2CaBe
Cs
4.00 · 50.0%
Ca
2.00 · 25.0%
Be
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.7006
eV/atom
形成能
0.6736
eV/atom
校正后总能量
-9.4931
eV
原始总能量
-9.4931
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0074
eV
费米能级态密度
8.2385
总磁矩
-0.0004
μB

其他信息

原型 ID

ABC2_317_spg122

分解产物

Cs CaBe13 Ca

计算时间

2023-03-18 09:01:18.342000

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: agm005497964).

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 agm005497964
data_agm005497964
_cell_length_a     10.09148
_cell_length_b     10.09148
_cell_length_c     10.09148
_cell_angle_alpha  94.86803
_cell_angle_beta   94.86803
_cell_angle_gamma  146.12731
_cell_volume       547.94293
_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 0.71765 0.37500 0.84265 1.00000
  Cs2 Cs 0.53235 0.87500 0.15735 1.00000
  Cs3 Cs 0.12500 0.28235 0.65735 1.00000
  Cs4 Cs 0.62500 0.46765 0.34265 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Ca2 Ca 0.25000 0.75000 0.50000 1.00000
  Be1 Be 0.50000 0.50000 0.00000 1.00000
  Be2 Be 0.75000 0.25000 0.50000 1.00000
获取直接链接