Be(GaCu6)2

Alexandria ALEX

Alex-ID: agm005779652 · 空间群: P4/nbm (#125)

Alexandria Database API

基础信息

化学式

Be(GaCu6)2

Alex-ID

agm005779652

元素数

位点数

空间群

P4/nbm (#125)

晶系

tetragonal

体积

402.35

Å³

晶胞参数 a

4.8611

晶胞参数 b

4.8611

晶胞参数 c

17.0267

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

Be(GaCu6)2

2.00 · 6.7%

4.00 · 13.3%

24.00 · 80.0%

能量与稳定性

凸包上方能量

0.2676

eV/atom

形成能

0.2256

eV/atom

校正后总能量

-112.6412

原始总能量

-112.6412

电子结构

间接带隙

0.0000

直接带隙

0.0293

费米能级态密度

11.2302

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C12_68_spg125

分解产物

Ga4Cu9 Cu Be2Cu

计算时间

2023-07-16 16:06:38.239182

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: agm005779652).

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 agm005779652
data_agm005779652
_cell_length_a     4.86115
_cell_length_b     4.86115
_cell_length_c     17.02673
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.99998
_cell_volume       402.35449
_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
  Be1 Be 0.50000 0.00000 0.00000 1.00000
  Be2 Be 0.00000 0.50000 0.00000 1.00000
  Ga1 Ga 0.50000 0.00000 0.26686 1.00000
  Ga2 Ga 0.00000 0.50000 0.26686 1.00000
  Ga3 Ga 0.00000 0.50000 0.73314 1.00000
  Ga4 Ga 0.50000 0.00000 0.73314 1.00000
  Cu1 Cu 0.50000 0.50000 0.80666 1.00000
  Cu2 Cu 0.00000 0.00000 0.80666 1.00000
  Cu3 Cu 0.74968 0.75032 0.91491 1.00000
  Cu4 Cu 0.24968 0.74968 0.91491 1.00000
  Cu5 Cu 0.00000 0.00000 0.33352 1.00000
  Cu6 Cu 0.25032 0.75032 0.08509 1.00000
  Cu7 Cu 0.82514 0.32514 0.56428 1.00000
  Cu8 Cu 0.50000 0.50000 0.33352 1.00000
  Cu9 Cu 0.25032 0.24968 0.91491 1.00000
  Cu10 Cu 0.75032 0.74968 0.08509 1.00000
  Cu11 Cu 0.32514 0.17486 0.56428 1.00000
  Cu12 Cu 0.67486 0.17486 0.43572 1.00000
  Cu13 Cu 0.00000 0.00000 0.66648 1.00000
  Cu14 Cu 0.17486 0.32514 0.43572 1.00000
  Cu15 Cu 0.24968 0.25032 0.08509 1.00000
  Cu16 Cu 0.82514 0.67486 0.43572 1.00000
  Cu17 Cu 0.67486 0.82514 0.56428 1.00000
  Cu18 Cu 0.00000 0.00000 0.19334 1.00000
  Cu19 Cu 0.17486 0.67486 0.56428 1.00000
  Cu20 Cu 0.50000 0.50000 0.66648 1.00000
  Cu21 Cu 0.75032 0.25032 0.91491 1.00000
  Cu22 Cu 0.50000 0.50000 0.19334 1.00000
  Cu23 Cu 0.32514 0.82514 0.43572 1.00000
  Cu24 Cu 0.74968 0.24968 0.08509 1.00000

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