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PmAl3Rh

Alexandria ALEX

Alex-ID: agm005809005 · 空间群: P2_1/c (#14)

基础信息

化学式
PmAl3Rh
Alex-ID
agm005809005
元素数
3
位点数
20
空间群
P2_1/c (#14)
晶系
monoclinic
体积
378.74
ų
晶胞参数 a
5.4596
Å
晶胞参数 b
8.3975
Å
晶胞参数 c
8.3897
Å
α 角
100.05
°
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
PmAl3Rh
Pm
4.00 · 20.0%
Al
12.00 · 60.0%
Rh
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.1990
eV/atom
形成能
-0.5809
eV/atom
校正后总能量
-104.9721
eV
原始总能量
-104.9721
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0435
eV
费米能级态密度
10.6971
总磁矩
-0.0001
μB

其他信息

原型 ID

ABC3_4852_spg14

分解产物

PmAlRh Pm2(Al3Rh)3 PmAl2

计算时间

2023-07-02 18:04:57.991649

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: agm005809005).

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 agm005809005
data_agm005809005
_cell_length_a     5.45964
_cell_length_b     8.39754
_cell_length_c     8.38969
_cell_angle_alpha  100.05054
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       378.74373
_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 0.11957 0.78647 0.37152 1.00000
  Pm2 Pm 0.88043 0.21353 0.62848 1.00000
  Pm3 Pm 0.61957 0.71353 0.62848 1.00000
  Pm4 Pm 0.38043 0.28647 0.37152 1.00000
  Al1 Al 0.83954 0.55870 0.90177 1.00000
  Al2 Al 0.16046 0.44130 0.09823 1.00000
  Al3 Al 0.33954 0.94130 0.09823 1.00000
  Al4 Al 0.66046 0.05870 0.90177 1.00000
  Al5 Al 0.61050 0.64295 0.20341 1.00000
  Al6 Al 0.38950 0.35705 0.79659 1.00000
  Al7 Al 0.11050 0.85705 0.79659 1.00000
  Al8 Al 0.88950 0.14295 0.20341 1.00000
  Al9 Al 0.87622 0.44750 0.35659 1.00000
  Al10 Al 0.12378 0.55250 0.64341 1.00000
  Al11 Al 0.37622 0.05250 0.64341 1.00000
  Al12 Al 0.62378 0.94750 0.35659 1.00000
  Rh1 Rh 0.65066 0.34892 0.04473 1.00000
  Rh2 Rh 0.34934 0.65108 0.95527 1.00000
  Rh3 Rh 0.15066 0.15108 0.95527 1.00000
  Rh4 Rh 0.84934 0.84892 0.04473 1.00000
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