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CaBe

Alexandria ALEX

Alex-ID: agm004448166 · 空间群: I4/mmm (#139)

基础信息

化学式
CaBe
Alex-ID
agm004448166
元素数
2
位点数
16
空间群
I4/mmm (#139)
晶系
tetragonal
体积
438.80
ų
晶胞参数 a
10.5092
Å
晶胞参数 b
10.5092
Å
晶胞参数 c
3.9731
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
CaBe
Ca
8.00 · 50.0%
Be
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.3737
eV/atom
形成能
0.3197
eV/atom
校正后总能量
-40.7101
eV
原始总能量
-40.7101
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
11.6767
总磁矩
0.0007
μB

其他信息

原型 ID

AB_2176_spg139

分解产物

CaBe13 Ca

计算时间

2022-05-29 13:30:02.466287

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: agm004448166).

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 agm004448166
data_agm004448166
_cell_length_a     10.50924
_cell_length_b     10.50924
_cell_length_c     3.97309
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       438.80475
_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
  Ca1 Ca 0.76177 0.50000 0.00000 1.00000
  Ca2 Ca 0.23823 0.50000 0.00000 1.00000
  Ca3 Ca 0.50000 0.23823 0.00000 1.00000
  Ca4 Ca 0.50000 0.76177 0.00000 1.00000
  Ca5 Ca 0.26177 0.00000 0.50000 1.00000
  Ca6 Ca 0.73823 0.00000 0.50000 1.00000
  Ca7 Ca 0.00000 0.73823 0.50000 1.00000
  Ca8 Ca 0.00000 0.26177 0.50000 1.00000
  Be1 Be 0.22842 0.22842 0.00000 1.00000
  Be2 Be 0.22842 0.77158 0.00000 1.00000
  Be3 Be 0.77158 0.22842 0.00000 1.00000
  Be4 Be 0.77158 0.77158 0.00000 1.00000
  Be5 Be 0.72842 0.72842 0.50000 1.00000
  Be6 Be 0.72842 0.27158 0.50000 1.00000
  Be7 Be 0.27158 0.72842 0.50000 1.00000
  Be8 Be 0.27158 0.27158 0.50000 1.00000
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