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Cr2InTe4

Alexandria ALEX

Alex-ID: agm003454192 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
Cr2InTe4
Alex-ID
agm003454192
元素数
3
位点数
14
空间群
Cmcm (#63)
晶系
orthorhombic
体积
367.69
ų
晶胞参数 a
3.9659
Å
晶胞参数 b
6.9478
Å
晶胞参数 c
13.9236
Å
α 角
90.00
°
β 角
90.00
°
γ 角
106.58
°

组成

元素组成（原子分数）
组成信息
化学式
Cr2InTe4
Cr
4.00 · 28.6%
In
2.00 · 14.3%
Te
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0918
eV/atom
形成能
-0.1537
eV/atom
校正后总能量
-71.3182
eV
原始总能量
-71.3182
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0143
eV
费米能级态密度
5.7058
总磁矩
11.7662
μB

其他信息

原型 ID

AB2C4_731_spg63

分解产物

Cr2Te3 InTe

计算时间

2022-02-17 00:28:53.650516

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: agm003454192).

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 agm003454192
data_agm003454192
_cell_length_a     3.96587
_cell_length_b     6.94783
_cell_length_c     13.92355
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.58294
_cell_volume       367.69491
_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 0.13377 0.26755 0.43450 1.00000
  Cr2 Cr 0.86623 0.73245 0.93450 1.00000
  Cr3 Cr 0.13377 0.26755 0.06550 1.00000
  Cr4 Cr 0.86623 0.73245 0.56550 1.00000
  In1 In 0.60309 0.20618 0.75000 1.00000
  In2 In 0.39691 0.79382 0.25000 1.00000
  Te1 Te 0.76940 0.53881 0.10679 1.00000
  Te2 Te 0.76940 0.53881 0.39321 1.00000
  Te3 Te 0.23060 0.46119 0.89321 1.00000
  Te4 Te 0.23060 0.46119 0.60679 1.00000
  Te5 Te 0.93612 0.87225 0.75000 1.00000
  Te6 Te 0.06388 0.12775 0.25000 1.00000
  Te7 Te 0.50000 0.00000 0.00000 1.00000
  Te8 Te 0.50000 0.00000 0.50000 1.00000
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