导航

HEAS Data Platform · 材料科学计算数据库

ThH4PdRh2

Alexandria ALEX

Alex-ID: agm007100558 · 空间群: P1 (#1)

基础信息

化学式
ThH4PdRh2
Alex-ID
agm007100558
元素数
4
位点数
8
空间群
P1 (#1)
晶系
triclinic
体积
87.21
ų
晶胞参数 a
4.5235
Å
晶胞参数 b
4.5782
Å
晶胞参数 c
5.4070
Å
α 角
118.22
°
β 角
116.89
°
γ 角
83.74
°

组成

元素组成(原子分数)
组成信息
化学式
ThH4PdRh2
Th
1.00 · 12.5%
H
4.00 · 50.0%
Pd
1.00 · 12.5%
Rh
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.0391
eV/atom
形成能
-0.4711
eV/atom
校正后总能量
-44.0460
eV
原始总能量
-44.0460
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0681
eV
费米能级态密度
1.3894
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_377_spg1

分解产物

Th(H2Rh)3 Th(H3Rh)2 HPd Th2Pd5Rh

计算时间

2024-03-05 12:07:37.575656

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: agm007100558).

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 agm007100558
data_agm007100558
_cell_length_a     4.52346
_cell_length_b     4.57818
_cell_length_c     5.40699
_cell_angle_alpha  118.22143
_cell_angle_beta   116.88543
_cell_angle_gamma  83.73810
_cell_volume       87.21406
_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
  Th1 Th 0.97799 0.44775 0.49940 1.00000
  H1 H 0.50221 0.26644 0.87874 1.00000
  H2 H 0.90678 0.00736 0.59601 1.00000
  H3 H 0.43667 0.23271 0.37292 1.00000
  H4 H 0.14145 0.60908 0.16434 1.00000
  Pd1 Pd 0.71873 0.71871 0.99440 1.00000
  Rh1 Rh 0.47967 0.93391 0.50554 1.00000
  Rh2 Rh 0.22356 0.17109 0.98865 1.00000
获取直接链接