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TiNb2Ir3

Alexandria ALEX

Alex-ID: agm005706047 · 空间群: Cmmm (#65)

基础信息

化学式
TiNb2Ir3
Alex-ID
agm005706047
元素数
3
位点数
12
空间群
Cmmm (#65)
晶系
orthorhombic
体积
190.05
ų
晶胞参数 a
4.1029
Å
晶胞参数 b
6.4933
Å
晶胞参数 c
7.5186
Å
α 角
90.00
°
β 角
90.00
°
γ 角
71.58
°

组成

元素组成(原子分数)
组成信息
化学式
TiNb2Ir3
Ti
2.00 · 16.7%
Nb
4.00 · 33.3%
Ir
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0427
eV/atom
形成能
-0.6133
eV/atom
校正后总能量
-116.5944
eV
原始总能量
-116.5944
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0196
eV
费米能级态密度
10.6999
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_906_spg65

分解产物

NbIr Ti2NbIr3

计算时间

2023-08-25 07:17:18.078626

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: agm005706047).

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 agm005706047
data_agm005706047
_cell_length_a     4.10289
_cell_length_b     6.49332
_cell_length_c     7.51855
_cell_angle_alpha  90.00015
_cell_angle_beta   90.00047
_cell_angle_gamma  71.58293
_cell_volume       190.04531
_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 0.33117 0.33765 0.00000 1.00000
  Ti2 Ti 0.66883 0.66235 0.00000 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Nb2 Nb 0.00000 0.00000 0.50000 1.00000
  Nb3 Nb 0.33349 0.33303 0.50000 1.00000
  Nb4 Nb 0.66651 0.66697 0.50000 1.00000
  Ir1 Ir 0.83261 0.33484 0.76428 1.00000
  Ir2 Ir 0.49998 0.00000 0.23834 1.00000
  Ir3 Ir 0.16739 0.66516 0.23572 1.00000
  Ir4 Ir 0.83255 0.33484 0.23572 1.00000
  Ir5 Ir 0.16745 0.66516 0.76428 1.00000
  Ir6 Ir 0.50002 0.00000 0.76166 1.00000
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