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Th4Ni2Au5

Alexandria ALEX

Alex-ID: agm005658792 · 空间群: P2/m (#10)

Alexandria Database API

基础信息

化学式
Th4Ni2Au5
Alex-ID
agm005658792
元素数
3
位点数
11
空间群
P2/m (#10)
晶系
monoclinic
体积
252.51
ų
晶胞参数 a
3.8052
Å
晶胞参数 b
7.3650
Å
晶胞参数 c
9.0145
Å
α 角
91.82
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Th4Ni2Au5
Th
4.00 · 36.4%
Ni
2.00 · 18.2%
Au
5.00 · 45.5%

能量与稳定性

凸包上方能量
0.0305
eV/atom
形成能
-0.6275
eV/atom
校正后总能量
-64.5467
eV
原始总能量
-64.5467
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
6.1139
总磁矩
0.0000
μB

其他信息

原型 ID

A2B4C5_19_spg10

分解产物

Th2Ni2Au ThAu2

计算时间

2023-06-22 06:45:09.439404

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: agm005658792).

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 agm005658792
data_agm005658792
_cell_length_a     3.80522
_cell_length_b     7.36498
_cell_length_c     9.01451
_cell_angle_alpha  91.81907
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       252.50803
_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 0.50000 0.23031 0.41055 1.00000
  Th2 Th 0.50000 0.79418 0.14955 1.00000
  Th3 Th 0.50000 0.76969 0.58945 1.00000
  Th4 Th 0.50000 0.20582 0.85045 1.00000
  Ni1 Ni 0.00000 0.93553 0.36840 1.00000
  Ni2 Ni 0.00000 0.06447 0.63160 1.00000
  Au1 Au 0.00000 0.43387 0.65383 1.00000
  Au2 Au 0.00000 0.85499 0.87029 1.00000
  Au3 Au 0.00000 0.50000 0.00000 1.00000
  Au4 Au 0.00000 0.14501 0.12971 1.00000
  Au5 Au 0.00000 0.56613 0.34617 1.00000
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