Ac3Ga8

Alexandria ALEX

Alex-ID: agm005536282 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式

Ac3Ga8

Alex-ID

agm005536282

元素数

位点数

空间群

Immm (#71)

晶系

orthorhombic

体积

265.76

Å³

晶胞参数 a

4.6734

晶胞参数 b

4.4132

晶胞参数 c

13.2802

α 角

99.56

β 角

100.13

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Ac3Ga8

3.00 · 27.3%

8.00 · 72.7%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.5872

eV/atom

校正后总能量

-43.0367

原始总能量

-43.0367

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

3.8308

总磁矩

0.0000

μB

其他信息

原型 ID

A3B8_9_spg71

分解产物

Ac3Ga8

计算时间

2023-05-28 04:44:37.564826

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: agm005536282).

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 agm005536282
data_agm005536282
_cell_length_a     4.67339
_cell_length_b     4.41318
_cell_length_c     13.28016
_cell_angle_alpha  99.56446
_cell_angle_beta   100.13418
_cell_angle_gamma  90.00000
_cell_volume       265.75533
_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
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Ac2 Ac 0.14725 0.64725 0.29451 1.00000
  Ac3 Ac 0.85275 0.35275 0.70549 1.00000
  Ga1 Ga 0.75188 0.75188 0.50375 1.00000
  Ga2 Ga 0.24812 0.24812 0.49625 1.00000
  Ga3 Ga 0.54909 0.54909 0.09817 1.00000
  Ga4 Ga 0.45091 0.45091 0.90183 1.00000
  Ga5 Ga 0.40316 0.90316 0.80633 1.00000
  Ga6 Ga 0.59684 0.09684 0.19367 1.00000
  Ga7 Ga 0.30450 0.80450 0.60900 1.00000
  Ga8 Ga 0.69550 0.19550 0.39100 1.00000

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