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Ti3AlCrSe8

Alexandria ALEX

Alex-ID: agm021892489 · 空间群: R3m (#160)

Alexandria Database API

基础信息

化学式
Ti3AlCrSe8
Alex-ID
agm021892489
元素数
4
位点数
13
空间群
R3m (#160)
晶系
trigonal
体积
287.50
ų
晶胞参数 a
7.4287
Å
晶胞参数 b
7.4287
Å
晶胞参数 c
7.4287
Å
α 角
59.64
°
β 角
59.64
°
γ 角
59.64
°

组成

元素组成（原子分数）
组成信息
化学式
Ti3AlCrSe8
Ti
3.00 · 23.1%
Al
1.00 · 7.7%
Cr
1.00 · 7.7%
Se
8.00 · 61.5%

能量与稳定性

凸包上方能量
0.0222
eV/atom
形成能
-0.9615
eV/atom
校正后总能量
-77.4776
eV
原始总能量
-77.4776
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
7.1848
总磁矩
4.6404
μB

其他信息

原型 ID

ABC3D8_8_spg160

分解产物

Ti4CrSe8 TiSe2 Al2Se3 Cr2Se3

计算时间

2025-01-17 15:52:38

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: agm021892489).

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 agm021892489
data_agm021892489
_cell_length_a     7.42873
_cell_length_b     7.42873
_cell_length_c     7.42873
_cell_angle_alpha  59.63773
_cell_angle_beta   59.63773
_cell_angle_gamma  59.63773
_cell_volume       287.50047
_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
  Ti1 Ti 0.60960 0.60960 0.17160 1.00000
  Ti2 Ti 0.60960 0.17160 0.60960 1.00000
  Ti3 Ti 0.17160 0.60960 0.60960 1.00000
  Al1 Al 0.99754 0.99754 0.99754 1.00000
  Cr1 Cr 0.61547 0.61547 0.61547 1.00000
  Se1 Se 0.86551 0.86551 0.86551 1.00000
  Se2 Se 0.86299 0.86299 0.40137 1.00000
  Se3 Se 0.86299 0.40137 0.86299 1.00000
  Se4 Se 0.40137 0.86299 0.86299 1.00000
  Se5 Se 0.37121 0.37121 0.37121 1.00000
  Se6 Se 0.37410 0.37410 0.88053 1.00000
  Se7 Se 0.37410 0.88053 0.37410 1.00000
  Se8 Se 0.88053 0.37410 0.37410 1.00000
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