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Ti2NiB2Ir3Ru2

Alexandria ALEX

Alex-ID: agm010811084 · 空间群: Pbam (#55)

基础信息

化学式
Ti2NiB2Ir3Ru2
Alex-ID
agm010811084
元素数
5
位点数
20
空间群
Pbam (#55)
晶系
orthorhombic
体积
254.12
ų
晶胞参数 a
3.0335
Å
晶胞参数 b
9.2743
Å
晶胞参数 c
9.0326
Å
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
Ti2NiB2Ir3Ru2
Ti
4.00 · 20.0%
Ni
2.00 · 10.0%
B
4.00 · 20.0%
Ir
6.00 · 30.0%
Ru
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.0939
eV/atom
形成能
-0.5231
eV/atom
校正后总能量
-170.5888
eV
原始总能量
-170.5888
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0051
eV
费米能级态密度
15.4138
总磁矩
0.0092
μB

其他信息

原型 ID

AB2C2D2E3_0_spg55

分解产物

Ti3(Ni10B3)2 TiIr3 Ru TiB2

计算时间

2024-06-24 11:52:32.789908

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: agm010811084).

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 agm010811084
data_agm010811084
_cell_length_a     3.03346
_cell_length_b     9.27428
_cell_length_c     9.03264
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       254.11668
_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 0.16531 0.69325 1.00000
  Ti2 Ti 0.50000 0.83469 0.30675 1.00000
  Ti3 Ti 0.50000 0.33469 0.19325 1.00000
  Ti4 Ti 0.50000 0.66531 0.80675 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Ni2 Ni 0.50000 0.00000 0.00000 1.00000
  B1 B 0.50000 0.62920 0.12224 1.00000
  B2 B 0.50000 0.37080 0.87776 1.00000
  B3 B 0.50000 0.87080 0.62224 1.00000
  B4 B 0.50000 0.12920 0.37776 1.00000
  Ir1 Ir 0.00000 0.58499 0.28973 1.00000
  Ir2 Ir 0.00000 0.41501 0.71027 1.00000
  Ir3 Ir 0.00000 0.08499 0.21027 1.00000
  Ir4 Ir 0.00000 0.91501 0.78973 1.00000
  Ir5 Ir 0.00000 0.00000 0.50000 1.00000
  Ir6 Ir 0.00000 0.50000 0.00000 1.00000
  Ru1 Ru 0.00000 0.71312 0.56577 1.00000
  Ru2 Ru 0.00000 0.28688 0.43423 1.00000
  Ru3 Ru 0.00000 0.78688 0.06577 1.00000
  Ru4 Ru 0.00000 0.21312 0.93423 1.00000
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