Ti9GaSn2

Alexandria ALEX

Alex-ID: agm045752467 · 空间群: Pmmm (#47)

Alexandria Database API

基础信息

化学式

Ti9GaSn2

Alex-ID

agm045752467

元素数

位点数

空间群

Pmmm (#47)

晶系

orthorhombic

体积

418.33

Å³

晶胞参数 a

5.1842

晶胞参数 b

5.1796

晶胞参数 c

15.5789

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

Ti9GaSn2

18.00 · 75.0%

2.00 · 8.3%

4.00 · 16.7%

能量与稳定性

凸包上方能量

0.0208

eV/atom

形成能

-0.2874

eV/atom

校正后总能量

-171.0756

原始总能量

-171.0756

电子结构

间接带隙

0.0000

直接带隙

0.0004

费米能级态密度

33.5093

总磁矩

0.2962

μB

其他信息

原型 ID

AB2C9_21_spg47

分解产物

Ti3Ga Ti3Sn

计算时间

2024-12-04 16:59:24

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: agm045752467).

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

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样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm045752467
data_agm045752467
_cell_length_a     5.18421
_cell_length_b     5.17959
_cell_length_c     15.57892
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       418.32601
_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 0.50000 0.00000 0.41594 1.00000
  Ti2 Ti 0.50000 0.00000 0.74522 1.00000
  Ti3 Ti 0.50000 0.00000 0.08581 1.00000
  Ti4 Ti 0.74633 0.50000 0.17219 1.00000
  Ti5 Ti 0.74535 0.50000 0.50000 1.00000
  Ti6 Ti 0.74633 0.50000 0.82781 1.00000
  Ti7 Ti 0.00000 0.74466 0.33444 1.00000
  Ti8 Ti 0.00000 0.74466 0.66556 1.00000
  Ti9 Ti 0.00000 0.75245 0.00000 1.00000
  Ti10 Ti 0.50000 0.00000 0.25478 1.00000
  Ti11 Ti 0.50000 0.00000 0.58406 1.00000
  Ti12 Ti 0.50000 0.00000 0.91419 1.00000
  Ti13 Ti 0.25367 0.50000 0.17219 1.00000
  Ti14 Ti 0.25465 0.50000 0.50000 1.00000
  Ti15 Ti 0.25367 0.50000 0.82781 1.00000
  Ti16 Ti 0.00000 0.25534 0.33444 1.00000
  Ti17 Ti 0.00000 0.25534 0.66556 1.00000
  Ti18 Ti 0.00000 0.24755 0.00000 1.00000
  Ga1 Ga 0.50000 0.50000 0.33554 1.00000
  Ga2 Ga 0.50000 0.50000 0.66446 1.00000
  Sn1 Sn 0.50000 0.50000 0.00000 1.00000
  Sn2 Sn 0.00000 0.00000 0.16732 1.00000
  Sn3 Sn 0.00000 0.00000 0.50000 1.00000
  Sn4 Sn 0.00000 0.00000 0.83268 1.00000

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