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Pm2ZnH6Pt

Alexandria ALEX

Alex-ID: agm007239734 · 空间群: C2/m (#12)

基础信息

化学式
Pm2ZnH6Pt
Alex-ID
agm007239734
元素数
4
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
121.02
ų
晶胞参数 a
4.8512
Å
晶胞参数 b
4.3640
Å
晶胞参数 c
7.0440
Å
α 角
72.38
°
β 角
67.93
°
γ 角
62.46
°

组成

元素组成(原子分数)
组成信息
化学式
Pm2ZnH6Pt
Pm
2.00 · 20.0%
Zn
1.00 · 10.0%
H
6.00 · 60.0%
Pt
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.2152
eV/atom
形成能
-0.4316
eV/atom
校正后总能量
-40.6222
eV
原始总能量
-40.6222
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0729
eV
费米能级态密度
3.0573
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_379_spg139

分解产物

PmH3 ZnPt

计算时间

2024-03-05 20:07:45.209993

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: agm007239734).

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 agm007239734
data_agm007239734
_cell_length_a     4.85121
_cell_length_b     4.36395
_cell_length_c     7.04400
_cell_angle_alpha  72.37659
_cell_angle_beta   67.92709
_cell_angle_gamma  62.45922
_cell_volume       121.01543
_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 0.27379 0.23967 0.24348 1.00000
  Pm2 Pm 0.72500 0.76055 0.75674 1.00000
  Zn1 Zn 0.99938 0.00006 0.00011 1.00000
  H1 H 0.22960 0.31065 0.60733 1.00000
  H2 H 0.77952 0.13874 0.39584 1.00000
  H3 H 0.76922 0.68956 0.39286 1.00000
  H4 H 0.59534 0.25054 0.90608 1.00000
  H5 H 0.21931 0.86146 0.60436 1.00000
  H6 H 0.40342 0.74969 0.09414 1.00000
  Pt1 Pt 0.49943 0.50010 0.50009 1.00000
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