Ac2Ag3Ir

Alexandria ALEX

Alex-ID: agm005697188 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式

Ac2Ag3Ir

Alex-ID

agm005697188

元素数

位点数

空间群

Fddd (#70)

晶系

orthorhombic

体积

646.20

Å³

晶胞参数 a

8.6322

晶胞参数 b

9.8625

晶胞参数 c

9.4810

α 角

78.51

β 角

62.92

γ 角

64.05

组成

元素组成（原子分数）

组成信息

化学式

Ac2Ag3Ir

8.00 · 33.3%

12.00 · 50.0%

4.00 · 16.7%

能量与稳定性

凸包上方能量

0.0625

eV/atom

形成能

-0.3122

eV/atom

校正后总能量

-110.0196

原始总能量

-110.0196

电子结构

间接带隙

0.0000

直接带隙

0.0229

费米能级态密度

13.0345

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_281_spg70

分解产物

AcAg3 AcIr

计算时间

2023-08-07 04:16:42.387166

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: agm005697188).

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 agm005697188
data_agm005697188
_cell_length_a     8.63219
_cell_length_b     9.86246
_cell_length_c     9.48098
_cell_angle_alpha  78.50838
_cell_angle_beta   62.91982
_cell_angle_gamma  64.04734
_cell_volume       646.19741
_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 0.88974 0.50000 0.22053 1.00000
  Ac2 Ac 0.13974 0.00000 0.72053 1.00000
  Ac3 Ac 0.86026 1.00000 0.27947 1.00000
  Ac4 Ac 0.61026 0.50000 0.77947 1.00000
  Ac5 Ac 0.36930 1.00000 0.26141 1.00000
  Ac6 Ac 0.63070 0.00000 0.73859 1.00000
  Ac7 Ac 0.38070 0.50000 0.23859 1.00000
  Ac8 Ac 0.11930 0.50000 0.76141 1.00000
  Ag1 Ag 0.29052 0.83907 0.00265 1.00000
  Ag2 Ag 0.13224 0.16093 0.99735 1.00000
  Ag3 Ag 0.87041 0.83907 0.99735 1.00000
  Ag4 Ag 0.70683 0.16093 0.00265 1.00000
  Ag5 Ag 0.45948 0.66093 0.49735 1.00000
  Ag6 Ag 0.61776 0.33907 0.50265 1.00000
  Ag7 Ag 0.87959 0.66093 0.50265 1.00000
  Ag8 Ag 0.39768 0.20463 0.50000 1.00000
  Ag9 Ag 0.64768 0.70463 1.00000 1.00000
  Ag10 Ag 0.35232 0.29537 0.00000 1.00000
  Ag11 Ag 0.10232 0.79537 0.50000 1.00000
  Ag12 Ag 0.04317 0.33907 0.49735 1.00000
  Ir1 Ir 0.55127 0.89746 0.50000 1.00000
  Ir2 Ir 0.19873 0.60254 0.00000 1.00000
  Ir3 Ir 0.94873 0.10254 0.50000 1.00000
  Ir4 Ir 0.80127 0.39746 1.00000 1.00000

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