Ni3Te2

Alexandria ALEX

Alex-ID: agm005508136 · 空间群: Fdd2 (#43)

Alexandria Database API

基础信息

化学式

Ni3Te2

Alex-ID

agm005508136

元素数

位点数

空间群

Fdd2 (#43)

晶系

orthorhombic

体积

165.18

Å³

晶胞参数 a

8.2775

晶胞参数 b

6.8233

晶胞参数 c

5.8299

α 角

81.30

β 角

54.57

γ 角

44.12

组成

元素组成（原子分数）

组成信息

化学式

Ni3Te2

6.00 · 60.0%

4.00 · 40.0%

能量与稳定性

凸包上方能量

0.2595

eV/atom

形成能

0.0862

eV/atom

校正后总能量

-46.4077

原始总能量

-46.4077

电子结构

间接带隙

0.0000

直接带隙

0.0296

费米能级态密度

7.2947

总磁矩

0.0000

μB

其他信息

原型 ID

A2B3_587_spg43

分解产物

Ni3Te2

计算时间

2023-03-20 11:38:04.623232

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: agm005508136).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005508136
data_agm005508136
_cell_length_a     8.27755
_cell_length_b     6.82333
_cell_length_c     5.82995
_cell_angle_alpha  81.30429
_cell_angle_beta   54.57178
_cell_angle_gamma  44.12394
_cell_volume       165.17986
_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 0.80154 0.46322 0.29287 1.00000
  Ni2 Ni 0.44237 0.29287 0.46322 1.00000
  Ni3 Ni 0.78678 0.44846 0.80763 1.00000
  Ni4 Ni 0.95713 0.80763 0.44846 1.00000
  Ni5 Ni 0.99671 0.00329 0.00329 1.00000
  Ni6 Ni 0.24671 0.25329 0.25329 1.00000
  Te1 Te 0.27943 0.83037 0.41025 1.00000
  Te2 Te 0.47995 0.41025 0.83037 1.00000
  Te3 Te 0.41963 0.97057 0.77005 1.00000
  Te4 Te 0.83975 0.77005 0.97057 1.00000

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