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PmTa(H4Pt)2

Alexandria ALEX

Alex-ID: agm007409842 · 空间群: P-1 (#2)

基础信息

化学式
PmTa(H4Pt)2
Alex-ID
agm007409842
元素数
4
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
110.27
ų
晶胞参数 a
4.9832
Å
晶胞参数 b
4.5411
Å
晶胞参数 c
6.1241
Å
α 角
110.76
°
β 角
98.46
°
γ 角
114.79
°

组成

元素组成(原子分数)
组成信息
化学式
PmTa(H4Pt)2
Pm
1.00 · 8.3%
Ta
1.00 · 8.3%
H
8.00 · 66.7%
Pt
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.1299
eV/atom
形成能
-0.2912
eV/atom
校正后总能量
-58.1914
eV
原始总能量
-58.1914
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0667
eV
费米能级态密度
2.3966
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_238_spg1

分解产物

TaH5 PmH5Pt TaPt2 H2

计算时间

2025-05-28 04:07:40

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: agm007409842).

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 agm007409842
data_agm007409842
_cell_length_a     4.98318
_cell_length_b     4.54111
_cell_length_c     6.12407
_cell_angle_alpha  110.75920
_cell_angle_beta   98.46490
_cell_angle_gamma  114.79267
_cell_volume       110.26716
_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 0.50000 0.50000 0.00000 1.00000
  Ta1 Ta 0.00000 0.50000 0.50000 1.00000
  H1 H 0.19371 0.24310 0.58732 1.00000
  H2 H 0.05793 0.61188 0.21411 1.00000
  H3 H 0.80629 0.75690 0.41268 1.00000
  H4 H 0.60620 0.13048 0.19581 1.00000
  H5 H 0.39380 0.86952 0.80419 1.00000
  H6 H 0.05697 0.16228 0.20529 1.00000
  H7 H 0.94303 0.83772 0.79471 1.00000
  H8 H 0.94207 0.38812 0.78589 1.00000
  Pt1 Pt 0.33750 0.09930 0.36201 1.00000
  Pt2 Pt 0.66250 0.90070 0.63799 1.00000
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