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Th6Ni2Pd

Alexandria ALEX

Alex-ID: agm005803468 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
Th6Ni2Pd
Alex-ID
agm005803468
元素数
3
位点数
18
空间群
Immm (#71)
晶系
orthorhombic
体积
463.36
ų
晶胞参数 a
8.5070
Å
晶胞参数 b
8.5070
Å
晶胞参数 c
8.5070
Å
α 角
100.20
°
β 角
111.39
°
γ 角
117.27
°

组成

元素组成（原子分数）
组成信息
化学式
Th6Ni2Pd
Th
12.00 · 66.7%
Ni
4.00 · 22.2%
Pd
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.1175
eV/atom
形成能
-0.2534
eV/atom
校正后总能量
-127.1505
eV
原始总能量
-127.1505
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0090
eV
费米能级态密度
22.1319
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_712_spg71

分解产物

Th2Pd Th7Ni3 ThPd

计算时间

2023-07-08 22:40:17.160558

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: agm005803468).

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 agm005803468
data_agm005803468
_cell_length_a     8.50699
_cell_length_b     8.50699
_cell_length_c     8.50699
_cell_angle_alpha  100.19920
_cell_angle_beta   111.38944
_cell_angle_gamma  117.27255
_cell_volume       463.36250
_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 0.50966 0.70026 0.80940 1.00000
  Th2 Th 0.49034 0.29974 0.19060 1.00000
  Th3 Th 0.10915 0.29974 0.80940 1.00000
  Th4 Th 0.89085 0.70026 0.19060 1.00000
  Th5 Th 0.81088 0.77194 0.58282 1.00000
  Th6 Th 0.18912 0.22806 0.41718 1.00000
  Th7 Th 0.18912 0.77194 0.96107 1.00000
  Th8 Th 0.81088 0.22806 0.03893 1.00000
  Th9 Th 0.70610 0.37275 0.66665 1.00000
  Th10 Th 0.29390 0.62725 0.33335 1.00000
  Th11 Th 0.29390 0.96056 0.66665 1.00000
  Th12 Th 0.70610 0.03944 0.33335 1.00000
  Ni1 Ni 0.50000 0.37502 0.87502 1.00000
  Ni2 Ni 0.50000 0.62498 0.12498 1.00000
  Ni3 Ni 0.64043 0.00000 0.64043 1.00000
  Ni4 Ni 0.35957 1.00000 0.35957 1.00000
  Pd1 Pd 0.00000 0.50000 0.50000 1.00000
  Pd2 Pd 0.00000 0.00000 0.00000 1.00000
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