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ScPRh

Alexandria ALEX

Alex-ID: agm005509717 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式
ScPRh
Alex-ID
agm005509717
元素数
3
位点数
12
空间群
Pnma (#62)
晶系
orthorhombic
体积
195.02
ų
晶胞参数 a
5.0838
Å
晶胞参数 b
5.4562
Å
晶胞参数 c
7.0309
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
ScPRh
Sc
4.00 · 33.3%
P
4.00 · 33.3%
Rh
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.3345
eV/atom
形成能
-0.9596
eV/atom
校正后总能量
-87.8863
eV
原始总能量
-87.8863
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0229
eV
费米能级态密度
7.7493
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_10768_spg62

分解产物

ScPRh

计算时间

2023-04-25 12:56:16

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: agm005509717).

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 agm005509717
data_agm005509717
_cell_length_a     5.08378
_cell_length_b     5.45619
_cell_length_c     7.03087
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       195.02257
_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
  Sc1 Sc 0.25000 0.29140 0.60093 1.00000
  Sc2 Sc 0.75000 0.20860 0.10093 1.00000
  Sc3 Sc 0.75000 0.70860 0.39907 1.00000
  Sc4 Sc 0.25000 0.79140 0.89907 1.00000
  P1 P 0.25000 0.29254 0.97292 1.00000
  P2 P 0.75000 0.20746 0.47292 1.00000
  P3 P 0.75000 0.70746 0.02708 1.00000
  P4 P 0.25000 0.79254 0.52708 1.00000
  Rh1 Rh 0.25000 0.06021 0.26092 1.00000
  Rh2 Rh 0.75000 0.43979 0.76092 1.00000
  Rh3 Rh 0.75000 0.93979 0.73908 1.00000
  Rh4 Rh 0.25000 0.56021 0.23908 1.00000
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