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PmPr(H3Pt)2

Alexandria ALEX

Alex-ID: agm007709680 · 空间群: C2/c (#15)

基础信息

化学式
PmPr(H3Pt)2
Alex-ID
agm007709680
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
234.58
ų
晶胞参数 a
6.2480
Å
晶胞参数 b
6.2480
Å
晶胞参数 c
6.5268
Å
α 角
78.44
°
β 角
78.44
°
γ 角
103.37
°

组成

元素组成(原子分数)
组成信息
化学式
PmPr(H3Pt)2
Pm
2.00 · 10.0%
Pr
2.00 · 10.0%
H
12.00 · 60.0%
Pt
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.0304
eV/atom
形成能
-0.6236
eV/atom
校正后总能量
-94.7708
eV
原始总能量
-94.7708
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0935
eV
费米能级态密度
7.7666
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_557_spg15

分解产物

PmH3Pt PrH4Pt PmH3 Pr15Pt32

计算时间

2024-05-14 00:47:38.075385

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: agm007709680).

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 agm007709680
data_agm007709680
_cell_length_a     6.24805
_cell_length_b     6.24805
_cell_length_c     6.52683
_cell_angle_alpha  78.43967
_cell_angle_beta   78.43967
_cell_angle_gamma  103.36898
_cell_volume       234.58383
_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 0.84752 0.15248 0.25000 1.00000
  Pm2 Pm 0.15248 0.84752 0.75000 1.00000
  Pr1 Pr 0.41865 0.58135 0.25000 1.00000
  Pr2 Pr 0.58135 0.41865 0.75000 1.00000
  H1 H 0.43567 0.92423 0.38159 1.00000
  H2 H 0.07577 0.56433 0.11841 1.00000
  H3 H 0.56433 0.07577 0.61841 1.00000
  H4 H 0.92423 0.43567 0.88159 1.00000
  H5 H 0.16210 0.20513 0.49366 1.00000
  H6 H 0.79487 0.83790 0.00634 1.00000
  H7 H 0.83790 0.79487 0.50634 1.00000
  H8 H 0.20513 0.16210 0.99366 1.00000
  H9 H 0.55677 0.29201 0.12318 1.00000
  H10 H 0.70799 0.44323 0.37682 1.00000
  H11 H 0.44323 0.70799 0.87682 1.00000
  H12 H 0.29201 0.55677 0.62318 1.00000
  Pt1 Pt 0.05229 0.32441 0.68458 1.00000
  Pt2 Pt 0.67559 0.94771 0.81542 1.00000
  Pt3 Pt 0.94771 0.67559 0.31542 1.00000
  Pt4 Pt 0.32441 0.05229 0.18458 1.00000
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