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Cr(NiTe3)2

Alexandria ALEX

Alex-ID: agm005785508 · 空间群: C2/c (#15)

基础信息

化学式
Cr(NiTe3)2
Alex-ID
agm005785508
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
437.05
ų
晶胞参数 a
6.8012
Å
晶胞参数 b
8.6108
Å
晶胞参数 c
8.6108
Å
α 角
86.76
°
β 角
68.85
°
γ 角
68.85
°

组成

元素组成(原子分数)
组成信息
化学式
Cr(NiTe3)2
Cr
2.00 · 11.1%
Ni
4.00 · 22.2%
Te
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.0714
eV/atom
形成能
-0.1389
eV/atom
校正后总能量
-82.5824
eV
原始总能量
-82.5824
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0168
eV
费米能级态密度
10.7649
总磁矩
5.4221
μB

其他信息

原型 ID

AB2C6_691_spg15

分解产物

NiTe2 CrTe2

计算时间

2023-07-06 22:35:03.168894

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: agm005785508).

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 agm005785508
data_agm005785508
_cell_length_a     6.80117
_cell_length_b     8.61076
_cell_length_c     8.61076
_cell_angle_alpha  86.76123
_cell_angle_beta   68.85106
_cell_angle_gamma  68.85107
_cell_volume       437.05482
_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
  Cr1 Cr 0.25000 0.91445 0.08555 1.00000
  Cr2 Cr 0.75000 0.08555 0.91445 1.00000
  Ni1 Ni 0.48788 0.34294 0.18353 1.00000
  Ni2 Ni 0.01212 0.81647 0.65706 1.00000
  Ni3 Ni 0.51212 0.65706 0.81647 1.00000
  Ni4 Ni 0.98788 0.18353 0.34294 1.00000
  Te1 Te 0.55089 0.32450 0.46067 1.00000
  Te2 Te 0.94911 0.53933 0.67550 1.00000
  Te3 Te 0.44911 0.67550 0.53933 1.00000
  Te4 Te 0.05089 0.46067 0.32450 1.00000
  Te5 Te 0.06269 0.09964 0.62108 1.00000
  Te6 Te 0.43731 0.37892 0.90036 1.00000
  Te7 Te 0.93731 0.90036 0.37892 1.00000
  Te8 Te 0.56269 0.62108 0.09964 1.00000
  Te9 Te 0.97824 0.21874 0.03775 1.00000
  Te10 Te 0.52176 0.96225 0.78126 1.00000
  Te11 Te 0.02176 0.78126 0.96225 1.00000
  Te12 Te 0.47824 0.03775 0.21874 1.00000
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