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Cr2NiTe

Alexandria ALEX

Alex-ID: agm002819829 · 空间群: I-42d (#122)

基础信息

化学式
Cr2NiTe
Alex-ID
agm002819829
元素数
3
位点数
8
空间群
I-42d (#122)
晶系
tetragonal
体积
121.14
ų
晶胞参数 a
3.6194
Å
晶胞参数 b
3.6194
Å
晶胞参数 c
9.5948
Å
α 角
79.13
°
β 角
79.13
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Cr2NiTe
Ni
2.00 · 25.0%
Te
2.00 · 25.0%
Cr
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.6562
eV/atom
形成能
0.5542
eV/atom
校正后总能量
-51.9111
eV
原始总能量
-51.9111
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0293
eV
费米能级态密度
5.1176
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_234_spg122

分解产物

Cr2Te3 Ni3Te2 Cr

计算时间

2017-01-17 00:05:23

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: agm002819829).

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 agm002819829
data_agm002819829
_cell_length_a     3.61941
_cell_length_b     3.61941
_cell_length_c     9.59481
_cell_angle_alpha  79.12814
_cell_angle_beta   79.12814
_cell_angle_gamma  90.00000
_cell_volume       121.13953
_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 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.25000 0.75000 0.50000 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Te2 Te 0.75000 0.25000 0.50000 1.00000
  Cr1 Cr 0.55826 0.12500 0.25000 1.00000
  Cr2 Cr 0.19174 0.62500 0.25000 1.00000
  Cr3 Cr 0.37500 0.44174 0.75000 1.00000
  Cr4 Cr 0.87500 0.80826 0.75000 1.00000
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