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Cr(FeTe2)2

Alexandria ALEX

Alex-ID: agm005285145 · 空间群: P2/m (#10)

基础信息

化学式
Cr(FeTe2)2
Alex-ID
agm005285145
元素数
3
位点数
7
空间群
P2/m (#10)
晶系
monoclinic
体积
166.07
ų
晶胞参数 a
3.8608
Å
晶胞参数 b
6.8885
Å
晶胞参数 c
6.5707
Å
α 角
71.86
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Cr(FeTe2)2
Cr
1.00 · 14.3%
Fe
2.00 · 28.6%
Te
4.00 · 57.1%

能量与稳定性

凸包上方能量
0.2348
eV/atom
形成能
0.0646
eV/atom
校正后总能量
-38.6636
eV
原始总能量
-38.6636
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0007
eV
费米能级态密度
8.5516
总磁矩
8.0036
μB

其他信息

原型 ID

AB2C4_30_spg65

分解产物

Cr5Te8 FeTe2 Fe

计算时间

2023-04-20 22:31:55.801322

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: agm005285145).

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 agm005285145
data_agm005285145
_cell_length_a     3.86082
_cell_length_b     6.88854
_cell_length_c     6.57069
_cell_angle_alpha  71.86362
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       166.06800
_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 0.50000 0.00000 0.50000 1.00000
  Fe1 Fe 0.00000 0.50000 0.50000 1.00000
  Fe2 Fe 0.50000 0.50000 0.00000 1.00000
  Te1 Te 0.50000 0.27906 0.72640 1.00000
  Te2 Te 0.00000 0.73743 0.74383 1.00000
  Te3 Te 0.00000 0.26257 0.25617 1.00000
  Te4 Te 0.50000 0.72094 0.27360 1.00000
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