Ac4Ir2I

Alexandria ALEX

Alex-ID: agm096134699 · 空间群: P2/m (#10)

Alexandria Database API

基础信息

化学式

Ac4Ir2I

Alex-ID

agm096134699

元素数

位点数

空间群

P2/m (#10)

晶系

monoclinic

体积

289.75

Å³

晶胞参数 a

7.6390

晶胞参数 b

4.3946

晶胞参数 c

8.6313

α 角

90.00

β 角

90.33

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Ac4Ir2I

4.00 · 57.1%

2.00 · 28.6%

1.00 · 14.3%

能量与稳定性

凸包上方能量

0.0704

eV/atom

形成能

-0.7949

eV/atom

校正后总能量

-41.2703

原始总能量

-41.2703

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

3.9653

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C4_179_spg10

分解产物

Ac2IrI Ac2Ir

计算时间

2025-04-10 20:00:43

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: agm096134699).

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

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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 agm096134699
data_agm096134699
_cell_length_a     7.63897
_cell_length_b     4.39461
_cell_length_c     8.63127
_cell_angle_alpha  90.00000
_cell_angle_beta   90.32520
_cell_angle_gamma  90.00000
_cell_volume       289.74967
_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 0.33262 0.50000 0.81860 1.00000
  Ac2 Ac 0.83292 0.00000 0.81990 1.00000
  Ac3 Ac 0.16708 0.00000 0.18010 1.00000
  Ac4 Ac 0.66738 0.50000 0.18140 1.00000
  Ir1 Ir 0.50000 0.00000 0.00000 1.00000
  Ir2 Ir 0.00000 0.50000 0.00000 1.00000
  I1 I 0.50000 0.00000 0.50000 1.00000

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