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Ac2PrIrRh

Alexandria ALEX

Alex-ID: agm005014733 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
Ac2PrIrRh
Alex-ID
agm005014733
元素数
4
位点数
10
空间群
Cmcm (#63)
晶系
orthorhombic
体积
304.57
ų
晶胞参数 a
4.2272
Å
晶胞参数 b
7.2871
Å
晶胞参数 c
10.3314
Å
α 角
90.00
°
β 角
90.00
°
γ 角
106.86
°

组成

元素组成（原子分数）
组成信息
化学式
Ac2PrIrRh
Ac
4.00 · 40.0%
Pr
2.00 · 20.0%
Ir
2.00 · 20.0%
Rh
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.0336
eV/atom
形成能
-0.5919
eV/atom
校正后总能量
-64.3450
eV
原始总能量
-64.3450
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0218
eV
费米能级态密度
5.5104
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD2_1847_spg63

分解产物

Pr3Rh2 Pr5Ir3 Ac2Ir AcRh

计算时间

2022-08-04 13:55:53.295922

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: agm005014733).

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 agm005014733
data_agm005014733
_cell_length_a     4.22716
_cell_length_b     7.28713
_cell_length_c     10.33137
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.86052
_cell_volume       304.56616
_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 0.64042 0.28084 0.56599 1.00000
  Ac2 Ac 0.35958 0.71916 0.43401 1.00000
  Ac3 Ac 0.35958 0.71916 0.06599 1.00000
  Ac4 Ac 0.64042 0.28084 0.93401 1.00000
  Pr1 Pr 0.90301 0.80601 0.75000 1.00000
  Pr2 Pr 0.09699 0.19399 0.25000 1.00000
  Ir1 Ir 0.00000 0.00000 0.50000 1.00000
  Ir2 Ir 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.25891 0.51782 0.75000 1.00000
  Rh2 Rh 0.74109 0.48218 0.25000 1.00000
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