导航

HEAS Data Platform · 材料科学计算数据库

ThZnPH2

Alexandria ALEX

Alex-ID: agm007296644 · 空间群: Cmc2_1 (#36)

基础信息

化学式
ThZnPH2
Alex-ID
agm007296644
元素数
4
位点数
10
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
138.29
ų
晶胞参数 a
5.5081
Å
晶胞参数 b
5.5081
Å
晶胞参数 c
6.9399
Å
α 角
90.00
°
β 角
90.00
°
γ 角
138.94
°

组成

元素组成(原子分数)
组成信息
化学式
ThZnPH2
Th
2.00 · 20.0%
Zn
2.00 · 20.0%
P
2.00 · 20.0%
H
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.1846
eV/atom
形成能
-0.5563
eV/atom
校正后总能量
-46.7433
eV
原始总能量
-46.7433
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.2252
eV
费米能级态密度
2.7866
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD2_1685_spg63

分解产物

ZnH2 ThPH Zn

计算时间

2024-03-10 16:57:42.511570

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: agm007296644).

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 agm007296644
data_agm007296644
_cell_length_a     5.50811
_cell_length_b     5.50811
_cell_length_c     6.93986
_cell_angle_alpha  90.00250
_cell_angle_beta   90.00250
_cell_angle_gamma  138.94334
_cell_volume       138.29044
_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 0.28735 0.71212 0.78851 1.00000
  Th2 Th 0.71212 0.28735 0.28851 1.00000
  Zn1 Zn 0.00045 0.99894 0.98705 1.00000
  Zn2 Zn 0.99894 0.00045 0.48705 1.00000
  P1 P 0.56996 0.42954 0.67518 1.00000
  P2 P 0.42954 0.56996 0.17518 1.00000
  H1 H 0.74925 0.25037 0.96110 1.00000
  H2 H 0.15956 0.83973 0.08770 1.00000
  H3 H 0.83973 0.15956 0.58770 1.00000
  H4 H 0.25037 0.74925 0.46110 1.00000
获取直接链接