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Ti4GaGe

Alexandria ALEX

Alex-ID: agm003733236 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
Ti4GaGe
Alex-ID
agm003733236
元素数
3
位点数
12
空间群
Cmmm (#65)
晶系
orthorhombic
体积
194.45
ų
晶胞参数 a
8.9491
Å
晶胞参数 b
4.6647
Å
晶胞参数 c
4.6579
Å
α 角
90.00
°
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
Ti4GaGe
Ti
8.00 · 66.7%
Ga
2.00 · 16.7%
Ge
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.1122
eV/atom
形成能
-0.4045
eV/atom
校正后总能量
-83.3069
eV
原始总能量
-83.3069
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0028
eV
费米能级态密度
8.6565
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_1107_spg65

分解产物

Ti3Ga Ti20(GaGe3)3 Ti2Ga

计算时间

2022-05-02 10:42:11.618052

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: agm003733236).

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 agm003733236
data_agm003733236
_cell_length_a     8.94914
_cell_length_b     4.66475
_cell_length_c     4.65787
_cell_angle_alpha  90.00000
_cell_angle_beta   89.99824
_cell_angle_gamma  89.99998
_cell_volume       194.44511
_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 0.83588 0.50002 0.00001 1.00000
  Ti2 Ti 0.66412 0.00002 0.99999 1.00000
  Ti3 Ti 0.33621 0.49999 0.50001 1.00000
  Ti4 Ti 0.16379 0.99999 0.49999 1.00000
  Ti5 Ti 0.16412 0.49998 0.99999 1.00000
  Ti6 Ti 0.33588 0.99998 0.00001 1.00000
  Ti7 Ti 0.66379 0.50001 0.49999 1.00000
  Ti8 Ti 0.83621 0.00001 0.50001 1.00000
  Ga1 Ga 0.50000 0.00000 0.50000 1.00000
  Ga2 Ga 0.00000 0.50000 0.50000 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Ge2 Ge 0.50000 0.50000 0.00000 1.00000
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