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PmH6Pt2Rh

Alexandria ALEX

Alex-ID: agm004972001 · 空间群: R-3m (#166)

基础信息

化学式
PmH6Pt2Rh
Alex-ID
agm004972001
元素数
4
位点数
10
空间群
R-3m (#166)
晶系
trigonal
体积
97.46
ų
晶胞参数 a
4.8377
Å
晶胞参数 b
4.8048
Å
晶胞参数 c
5.5520
Å
α 角
89.98
°
β 角
115.33
°
γ 角
119.79
°

组成

元素组成(原子分数)
组成信息
化学式
PmH6Pt2Rh
Pm
1.00 · 10.0%
H
6.00 · 60.0%
Pt
2.00 · 20.0%
Rh
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.0392
eV/atom
形成能
-0.4027
eV/atom
校正后总能量
-47.7432
eV
原始总能量
-47.7432
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0134
eV
费米能级态密度
2.7308
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_1055_spg166

分解产物

Pm(H3Pt)4 PmH5PtRh Pm(HPt)3 H8Rh3

计算时间

2022-07-23 14:53:59.120037

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: agm004972001).

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 agm004972001
data_agm004972001
_cell_length_a     4.83768
_cell_length_b     4.80475
_cell_length_c     5.55198
_cell_angle_alpha  89.98470
_cell_angle_beta   115.32747
_cell_angle_gamma  119.78693
_cell_volume       97.45761
_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 0.99654 0.49776 0.48022 1.00000
  H1 H 0.66686 0.05042 0.70183 1.00000
  H2 H 0.32627 0.94507 0.25869 1.00000
  H3 H 0.88964 0.94428 0.25901 1.00000
  H4 H 0.32626 0.38014 0.25870 1.00000
  H5 H 0.66688 0.61545 0.70181 1.00000
  H6 H 0.10349 0.05126 0.70154 1.00000
  Pt1 Pt 0.42304 0.71104 0.11806 1.00000
  Pt2 Pt 0.57006 0.28449 0.84240 1.00000
  Rh1 Rh 0.99654 0.99776 0.98026 1.00000
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