导航

HEAS Data Platform · 材料科学计算数据库

AcHIr

Alexandria ALEX

Alex-ID: agm005676071 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
AcHIr
Alex-ID
agm005676071
元素数
3
位点数
12
空间群
Cmcm (#63)
晶系
orthorhombic
体积
221.26
ų
晶胞参数 a
5.1664
Å
晶胞参数 b
3.7709
Å
晶胞参数 c
11.3569
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
AcHIr
Ac
4.00 · 33.3%
H
4.00 · 33.3%
Ir
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0707
eV/atom
形成能
-0.5593
eV/atom
校正后总能量
-71.5481
eV
原始总能量
-71.5481
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0051
eV
费米能级态密度
3.3533
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_827_spg63

分解产物

AcH4Ir AcIr

计算时间

2023-06-17 14:58:59.514382

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: agm005676071).

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 agm005676071
data_agm005676071
_cell_length_a     5.16644
_cell_length_b     3.77090
_cell_length_c     11.35691
_cell_angle_alpha  90.00003
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       221.25664
_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 0.75000 0.49989 0.13700 1.00000
  Ac2 Ac 0.75000 0.00011 0.63700 1.00000
  Ac3 Ac 0.25000 0.50011 0.86300 1.00000
  Ac4 Ac 0.25000 0.99989 0.36300 1.00000
  H1 H 0.75000 0.99946 0.40115 1.00000
  H2 H 0.75000 0.50054 0.90115 1.00000
  H3 H 0.25000 0.49946 0.09885 1.00000
  H4 H 0.25000 0.00054 0.59885 1.00000
  Ir1 Ir 0.75000 0.49965 0.40841 1.00000
  Ir2 Ir 0.75000 0.00035 0.90841 1.00000
  Ir3 Ir 0.25000 0.99965 0.09159 1.00000
  Ir4 Ir 0.25000 0.50035 0.59159 1.00000
获取直接链接