导航

HEAS Data Platform · 材料科学计算数据库

PaH8Ir2Pt

Alexandria ALEX

Alex-ID: agm004875563 · 空间群: C2/m (#12)

基础信息

化学式
PaH8Ir2Pt
Alex-ID
agm004875563
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
103.43
ų
晶胞参数 a
4.1305
Å
晶胞参数 b
5.0128
Å
晶胞参数 c
6.3302
Å
α 角
61.34
°
β 角
70.96
°
γ 角
65.67
°

组成

元素组成(原子分数)
组成信息
化学式
PaH8Ir2Pt
Pa
1.00 · 8.3%
H
8.00 · 66.7%
Ir
2.00 · 16.7%
Pt
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.1542
eV/atom
形成能
-0.1466
eV/atom
校正后总能量
-60.9856
eV
原始总能量
-60.9856
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
3.6299
总磁矩
-0.0001
μB

其他信息

原型 ID

ABC2D8_736_spg12

分解产物

PaIr3 PaPt3 H2

计算时间

2023-01-01 22:27:45.195081

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: agm004875563).

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 agm004875563
data_agm004875563
_cell_length_a     4.13050
_cell_length_b     5.01284
_cell_length_c     6.33021
_cell_angle_alpha  61.33735
_cell_angle_beta   70.95849
_cell_angle_gamma  65.66997
_cell_volume       103.42929
_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
  Pa1 Pa 0.50000 0.50000 0.50000 1.00000
  H1 H 0.86384 0.76411 0.50821 1.00000
  H2 H 0.69558 0.48368 0.12517 1.00000
  H3 H 0.13616 0.23589 0.49179 1.00000
  H4 H 0.30442 0.51632 0.87483 1.00000
  H5 H 0.62244 0.00914 0.24054 1.00000
  H6 H 0.37756 0.99086 0.75946 1.00000
  H7 H 0.12788 0.00914 0.24054 1.00000
  H8 H 0.87212 0.99086 0.75946 1.00000
  Ir1 Ir 0.23610 0.33474 0.19307 1.00000
  Ir2 Ir 0.76390 0.66526 0.80693 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
获取直接链接