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Ti3Co2Ir

Alexandria ALEX

Alex-ID: agm020125069 · 空间群: Imma (#74)

Alexandria Database API

基础信息

化学式
Ti3Co2Ir
Alex-ID
agm020125069
元素数
3
位点数
12
空间群
Imma (#74)
晶系
orthorhombic
体积
167.73
ų
晶胞参数 a
7.4363
Å
晶胞参数 b
7.4363
Å
晶胞参数 c
7.4363
Å
α 角
146.50
°
β 角
131.77
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ti3Co2Ir
Ti
6.00 · 50.0%
Co
4.00 · 33.3%
Ir
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0110
eV/atom
形成能
-0.5461
eV/atom
校正后总能量
-100.1404
eV
原始总能量
-100.1404
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0214
eV
费米能级态密度
10.0518
总磁矩
5.1890
μB

其他信息

原型 ID

AB2C3_5204_spg9

分解产物

Ti3Co2Ir

计算时间

2025-02-28 21:34:54

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: agm020125069).

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 agm020125069
data_agm020125069
_cell_length_a     7.43625
_cell_length_b     7.43625
_cell_length_c     7.43625
_cell_angle_alpha  146.49896
_cell_angle_beta   131.77155
_cell_angle_gamma  59.99749
_cell_volume       167.73089
_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 0.32633 0.83646 0.48986 1.00000
  Ti2 Ti 0.15340 0.16354 0.98986 1.00000
  Ti3 Ti 0.00000 0.50000 0.50000 1.00000
  Ti4 Ti 0.67367 0.16354 0.51014 1.00000
  Ti5 Ti 0.50000 0.50000 0.00000 1.00000
  Ti6 Ti 0.84660 0.83646 0.01014 1.00000
  Co1 Co 0.08160 0.33160 0.75000 1.00000
  Co2 Co 0.74916 0.99916 0.75000 1.00000
  Co3 Co 0.91840 0.66840 0.25000 1.00000
  Co4 Co 0.25084 0.00084 0.25000 1.00000
  Ir1 Ir 0.41641 0.66641 0.75000 1.00000
  Ir2 Ir 0.58359 0.33359 0.25000 1.00000
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