Th(NiSb)3

Alexandria ALEX

Alex-ID: agm003549136 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式

Th(NiSb)3

Alex-ID

agm003549136

元素数

位点数

空间群

R-3 (#148)

晶系

trigonal

体积

314.44

Å³

晶胞参数 a

7.5059

晶胞参数 b

7.5059

晶胞参数 c

7.7661

α 角

61.10

β 角

61.10

γ 角

60.00

组成

元素组成（原子分数）

组成信息

化学式

Th(NiSb)3

2.00 · 14.3%

6.00 · 42.9%

能量与稳定性

凸包上方能量

0.2802

eV/atom

形成能

-0.2894

eV/atom

校正后总能量

-78.3340

原始总能量

-78.3340

电子结构

间接带隙

0.0000

直接带隙

0.0404

费米能级态密度

10.3081

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C3_11_spg148

分解产物

Ni3Sb NiSb Th3Ni3Sb4

计算时间

2022-04-03 04:51:57.536324

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: agm003549136).

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

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样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm003549136
data_agm003549136
_cell_length_a     7.50592
_cell_length_b     7.50592
_cell_length_c     7.76614
_cell_angle_alpha  61.10234
_cell_angle_beta   61.10234
_cell_angle_gamma  60.00000
_cell_volume       314.43905
_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 0.33148 0.33148 0.00556 1.00000
  Th2 Th 0.66852 0.66852 0.99444 1.00000
  Ni1 Ni 0.26593 0.53856 0.28791 1.00000
  Ni2 Ni 0.90760 0.26593 0.28791 1.00000
  Ni3 Ni 0.53856 0.90760 0.28791 1.00000
  Ni4 Ni 0.46144 0.09240 0.71209 1.00000
  Ni5 Ni 0.09240 0.73407 0.71209 1.00000
  Ni6 Ni 0.73407 0.46144 0.71209 1.00000
  Sb1 Sb 0.39765 0.80123 0.69560 1.00000
  Sb2 Sb 0.80123 0.10552 0.69560 1.00000
  Sb3 Sb 0.10552 0.39765 0.69560 1.00000
  Sb4 Sb 0.89448 0.60235 0.30440 1.00000
  Sb5 Sb 0.19877 0.89448 0.30440 1.00000
  Sb6 Sb 0.60235 0.19877 0.30440 1.00000

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