Ac3Sb2I

Alexandria ALEX

Alex-ID: agm005759725 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式

Ac3Sb2I

Alex-ID

agm005759725

元素数

位点数

空间群

Cmcm (#63)

晶系

orthorhombic

体积

483.52

Å³

晶胞参数 a

5.7155

晶胞参数 b

7.6361

晶胞参数 c

11.9471

α 角

90.00

β 角

90.00

γ 角

111.98

组成

元素组成（原子分数）

组成信息

化学式

Ac3Sb2I

6.00 · 50.0%

4.00 · 33.3%

2.00 · 16.7%

能量与稳定性

凸包上方能量

0.3992

eV/atom

形成能

-0.7903

eV/atom

校正后总能量

-53.7243

原始总能量

-53.7243

电子结构

间接带隙

0.0000

直接带隙

0.0536

费米能级态密度

7.5331

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_230_spg63

分解产物

Ac5Sb4I Ac2SbI2 Ac

计算时间

2023-08-24 17:04:41.019031

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: agm005759725).

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 agm005759725
data_agm005759725
_cell_length_a     5.71547
_cell_length_b     7.63608
_cell_length_c     11.94705
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  111.97741
_cell_volume       483.52436
_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 0.62774 0.25548 0.02583 1.00000
  Ac2 Ac 0.09798 0.19595 0.75000 1.00000
  Ac3 Ac 0.62774 0.25548 0.47417 1.00000
  Ac4 Ac 0.90202 0.80405 0.25000 1.00000
  Ac5 Ac 0.37226 0.74452 0.97417 1.00000
  Ac6 Ac 0.37226 0.74452 0.52583 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Sb2 Sb 0.00000 0.00000 0.50000 1.00000
  Sb3 Sb 0.50322 0.00643 0.25000 1.00000
  Sb4 Sb 0.49678 0.99357 0.75000 1.00000
  I1 I 0.23235 0.46471 0.25000 1.00000
  I2 I 0.76765 0.53529 0.75000 1.00000

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