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AcH5Ir

Alexandria ALEX

Alex-ID: agm005754657 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式
AcH5Ir
Alex-ID
agm005754657
元素数
3
位点数
14
空间群
C2/c (#15)
晶系
monoclinic
体积
154.67
ų
晶胞参数 a
4.8425
Å
晶胞参数 b
4.8425
Å
晶胞参数 c
7.5330
Å
α 角
89.11
°
β 角
89.11
°
γ 角
118.84
°

组成

元素组成（原子分数）
组成信息
化学式
AcH5Ir
Ac
2.00 · 14.3%
H
10.00 · 71.4%
Ir
2.00 · 14.3%

能量与稳定性

凸包上方能量
0.0321
eV/atom
形成能
-0.6070
eV/atom
校正后总能量
-66.8338
eV
原始总能量
-66.8338
eV

电子结构

间接带隙
0.7454
eV
直接带隙
0.9760
eV
费米能级态密度
-0.1505
总磁矩
0.0000
μB

其他信息

原型 ID

ABC5_616_spg15

分解产物

AcH4Ir AcH6Ir

计算时间

2023-07-10 18:22:45.237168

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: agm005754657).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm005754657
data_agm005754657
_cell_length_a     4.84248
_cell_length_b     4.84248
_cell_length_c     7.53300
_cell_angle_alpha  89.11163
_cell_angle_beta   89.11164
_cell_angle_gamma  118.83803
_cell_volume       154.66750
_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 0.33376 0.66624 0.75000 1.00000
  Ac2 Ac 0.66624 0.33376 0.25000 1.00000
  H1 H 0.37942 0.26357 0.95878 1.00000
  H2 H 0.24792 0.86186 0.44462 1.00000
  H3 H 0.26357 0.37942 0.45878 1.00000
  H4 H 0.01664 0.98336 0.75000 1.00000
  H5 H 0.13814 0.75208 0.05538 1.00000
  H6 H 0.86186 0.24792 0.94462 1.00000
  H7 H 0.98336 0.01664 0.25000 1.00000
  H8 H 0.73643 0.62058 0.54122 1.00000
  H9 H 0.75208 0.13814 0.55538 1.00000
  H10 H 0.62058 0.73643 0.04122 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.00000 0.00000 0.50000 1.00000
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