CaScBe26

Alexandria ALEX

Alex-ID: agm008326432 · 空间群: F432 (#209)

Alexandria Database API

基础信息

化学式

CaScBe26

Alex-ID

agm008326432

元素数

位点数

空间群

F432 (#209)

晶系

cubic

体积

260.27

Å³

晶胞参数 a

7.1666

晶胞参数 b

7.1666

晶胞参数 c

7.1666

α 角

60.00

β 角

60.00

γ 角

60.00

组成

元素组成（原子分数）

组成信息

化学式

CaScBe26

1.00 · 3.6%

26.00 · 92.9%

能量与稳定性

凸包上方能量

0.0047

eV/atom

形成能

-0.1344

eV/atom

校正后总能量

-108.9774

原始总能量

-108.9774

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

10.6290

总磁矩

0.0001

μB

其他信息

原型 ID

ABC26_0_spg209

分解产物

ScBe13 CaBe13

计算时间

2025-01-04 00:03:58

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: agm008326432).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm008326432
data_agm008326432
_cell_length_a     7.16658
_cell_length_b     7.16658
_cell_length_c     7.16658
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       260.26856
_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 0.50000 0.50000 0.50000 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Be1 Be 0.45727 0.81593 0.03874 1.00000
  Be2 Be 0.03874 0.68807 0.45727 1.00000
  Be3 Be 0.68807 0.03874 0.81593 1.00000
  Be4 Be 0.81593 0.45727 0.68807 1.00000
  Be5 Be 0.96126 0.18407 0.54273 1.00000
  Be6 Be 0.54273 0.31193 0.96126 1.00000
  Be7 Be 0.31193 0.54273 0.18407 1.00000
  Be8 Be 0.18407 0.96126 0.31193 1.00000
  Be9 Be 0.03874 0.81593 0.68807 1.00000
  Be10 Be 0.45727 0.68807 0.81593 1.00000
  Be11 Be 0.81593 0.03874 0.45727 1.00000
  Be12 Be 0.68807 0.45727 0.03874 1.00000
  Be13 Be 0.54273 0.18407 0.31193 1.00000
  Be14 Be 0.96126 0.31193 0.18407 1.00000
  Be15 Be 0.18407 0.54273 0.96126 1.00000
  Be16 Be 0.31193 0.96126 0.54273 1.00000
  Be17 Be 0.68807 0.81593 0.45727 1.00000
  Be18 Be 0.81593 0.68807 0.03874 1.00000
  Be19 Be 0.45727 0.03874 0.68807 1.00000
  Be20 Be 0.03874 0.45727 0.81593 1.00000
  Be21 Be 0.31193 0.18407 0.96126 1.00000
  Be22 Be 0.18407 0.31193 0.54273 1.00000
  Be23 Be 0.96126 0.54273 0.31193 1.00000
  Be24 Be 0.54273 0.96126 0.18407 1.00000
  Be25 Be 0.75000 0.75000 0.75000 1.00000
  Be26 Be 0.25000 0.25000 0.25000 1.00000

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