导航

HEAS Data Platform · 材料科学计算数据库

Ni2TeS

Alexandria ALEX

Alex-ID: agm005706264 · 空间群: Cm (#8)

基础信息

化学式
Ni2TeS
Alex-ID
agm005706264
元素数
3
位点数
8
空间群
Cm (#8)
晶系
monoclinic
体积
144.54
ų
晶胞参数 a
3.8459
Å
晶胞参数 b
5.7511
Å
晶胞参数 c
7.4999
Å
α 角
65.26
°
β 角
75.16
°
γ 角
90.01
°

组成

元素组成(原子分数)
组成信息
化学式
Ni2TeS
Ni
4.00 · 50.0%
Te
2.00 · 25.0%
S
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.0702
eV/atom
形成能
-0.4079
eV/atom
校正后总能量
-40.9369
eV
原始总能量
-39.6100
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0290
eV
费米能级态密度
5.4029
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_1306_spg8

分解产物

Ni3S2 NiTe2

计算时间

2023-07-13 16:41:33.198203

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: agm005706264).

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 agm005706264
data_agm005706264
_cell_length_a     3.84591
_cell_length_b     5.75111
_cell_length_c     7.49993
_cell_angle_alpha  65.26195
_cell_angle_beta   75.16040
_cell_angle_gamma  90.01267
_cell_volume       144.54322
_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
  Ni1 Ni 0.25089 0.39122 0.27757 1.00000
  Ni2 Ni 0.48683 0.30134 0.80390 1.00000
  Ni3 Ni 0.00966 0.99066 0.75861 1.00000
  Ni4 Ni 0.74259 0.03127 0.29549 1.00000
  Te1 Te 0.43840 0.68466 0.90117 1.00000
  Te2 Te 0.68074 0.54055 0.41789 1.00000
  S1 S 0.16222 0.98402 0.45578 1.00000
  S2 S 0.90775 0.17185 0.96239 1.00000
获取直接链接