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Ti3NiIr2

Alexandria ALEX

Alex-ID: agm005705877 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
Ti3NiIr2
Alex-ID
agm005705877
元素数
3
位点数
12
空间群
Cmmm (#65)
晶系
orthorhombic
体积
175.88
ų
晶胞参数 a
4.2310
Å
晶胞参数 b
6.7958
Å
晶胞参数 c
6.4362
Å
α 角
90.00
°
β 角
90.00
°
γ 角
71.87
°

组成

元素组成（原子分数）
组成信息
化学式
Ti3NiIr2
Ti
6.00 · 50.0%
Ni
2.00 · 16.7%
Ir
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0269
eV/atom
形成能
-0.7016
eV/atom
校正后总能量
-102.8010
eV
原始总能量
-102.8010
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0007
eV
费米能级态密度
8.7540
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_906_spg65

分解产物

Ti5Ir3 Ti2Ni2Ir TiIr

计算时间

2023-08-29 23:38:48.530455

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: agm005705877).

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 agm005705877
data_agm005705877
_cell_length_a     4.23096
_cell_length_b     6.79581
_cell_length_c     6.43619
_cell_angle_alpha  89.99976
_cell_angle_beta   90.00016
_cell_angle_gamma  71.87491
_cell_volume       175.87585
_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 0.82814 0.34363 0.76624 1.00000
  Ti2 Ti 0.49999 0.00000 0.25206 1.00000
  Ti3 Ti 0.17186 0.65637 0.23376 1.00000
  Ti4 Ti 0.82813 0.34363 0.23375 1.00000
  Ti5 Ti 0.17187 0.65637 0.76625 1.00000
  Ti6 Ti 0.50001 1.00000 0.74794 1.00000
  Ni1 Ni 0.35408 0.29046 0.99999 1.00000
  Ni2 Ni 0.64592 0.70954 0.00001 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.00000 0.00000 0.50000 1.00000
  Ir3 Ir 0.33173 0.33650 0.50000 1.00000
  Ir4 Ir 0.66827 0.66350 0.50000 1.00000
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