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PmInRh

Alexandria ALEX

Alex-ID: agm014193333 · 空间群: Pmma (#51)

Alexandria Database API

基础信息

化学式
PmInRh
Alex-ID
agm014193333
元素数
3
位点数
18
空间群
Pmma (#51)
晶系
orthorhombic
体积
409.16
ų
晶胞参数 a
3.9770
Å
晶胞参数 b
7.7884
Å
晶胞参数 c
13.2096
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
PmInRh
Pm
6.00 · 33.3%
In
6.00 · 33.3%
Rh
6.00 · 33.3%

能量与稳定性

凸包上方能量
0.0270
eV/atom
形成能
-0.6871
eV/atom
校正后总能量
-101.5977
eV
原始总能量
-101.5976
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
11.9410
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_337_spg51

分解产物

PmInRh

计算时间

2024-12-20 09:20:21

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: agm014193333).

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 agm014193333
data_agm014193333
_cell_length_a     3.97696
_cell_length_b     7.78840
_cell_length_c     13.20963
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       409.15756
_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
  Pm1 Pm 0.00000 0.22721 0.45507 1.00000
  Pm2 Pm 0.00000 0.77279 0.54493 1.00000
  Pm3 Pm 0.00000 0.22721 0.04493 1.00000
  Pm4 Pm 0.00000 0.77279 0.95507 1.00000
  Pm5 Pm 0.00000 0.14921 0.75000 1.00000
  Pm6 Pm 0.00000 0.85079 0.25000 1.00000
  In1 In 0.50000 0.42827 0.62007 1.00000
  In2 In 0.50000 0.57173 0.37993 1.00000
  In3 In 0.50000 0.42827 0.87993 1.00000
  In4 In 0.50000 0.57173 0.12007 1.00000
  In5 In 0.50000 0.80059 0.75000 1.00000
  In6 In 0.50000 0.19941 0.25000 1.00000
  Rh1 Rh 0.50000 0.05821 0.59866 1.00000
  Rh2 Rh 0.50000 0.94179 0.40134 1.00000
  Rh3 Rh 0.50000 0.05821 0.90134 1.00000
  Rh4 Rh 0.50000 0.94179 0.09866 1.00000
  Rh5 Rh 0.00000 0.55148 0.75000 1.00000
  Rh6 Rh 0.00000 0.44852 0.25000 1.00000
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