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Ti2In3Cu2

Alexandria ALEX

Alex-ID: agm009745019 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
Ti2In3Cu2
Alex-ID
agm009745019
元素数
3
位点数
14
空间群
Cmcm (#63)
晶系
orthorhombic
体积
259.02
ų
晶胞参数 a
11.3167
Å
晶胞参数 b
11.3167
Å
晶胞参数 c
7.0221
Å
α 角
90.00
°
β 角
90.00
°
γ 角
163.26
°

组成

元素组成（原子分数）
组成信息
化学式
Ti2In3Cu2
Ti
4.00 · 28.6%
In
6.00 · 42.9%
Cu
4.00 · 28.6%

能量与稳定性

凸包上方能量
0.1331
eV/atom
形成能
0.0319
eV/atom
校正后总能量
-64.3914
eV
原始总能量
-64.3914
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
6.6837
总磁矩
1.2312
μB

其他信息

原型 ID

A2B2C3_44_spg63

分解产物

Ti2InCu2 Ti2In5 Cu

计算时间

2024-04-20 02:44:38.650653

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: agm009745019).

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 agm009745019
data_agm009745019
_cell_length_a     11.31671
_cell_length_b     11.31671
_cell_length_c     7.02210
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  163.26051
_cell_volume       259.01846
_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 0.13789 0.86211 0.25000 1.00000
  Ti2 Ti 0.86211 0.13789 0.75000 1.00000
  Ti3 Ti 0.01286 0.98714 0.25000 1.00000
  Ti4 Ti 0.98714 0.01286 0.75000 1.00000
  In1 In 0.19141 0.80859 0.75000 1.00000
  In2 In 0.80859 0.19141 0.25000 1.00000
  In3 In 0.57586 0.42414 0.53541 1.00000
  In4 In 0.42414 0.57586 0.46459 1.00000
  In5 In 0.42414 0.57586 0.03541 1.00000
  In6 In 0.57586 0.42414 0.96459 1.00000
  Cu1 Cu 0.70475 0.29525 0.05773 1.00000
  Cu2 Cu 0.29525 0.70475 0.94227 1.00000
  Cu3 Cu 0.29525 0.70475 0.55773 1.00000
  Cu4 Cu 0.70475 0.29525 0.44227 1.00000
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