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TbTiBeIr2

Alexandria ALEX

Alex-ID: agm005017579 · 空间群: I-4m2 (#119)

基础信息

化学式
TbTiBeIr2
Alex-ID
agm005017579
元素数
4
位点数
5
空间群
I-4m2 (#119)
晶系
tetragonal
体积
86.86
ų
晶胞参数 a
3.8958
Å
晶胞参数 b
3.8958
Å
晶胞参数 c
6.3515
Å
α 角
107.86
°
β 角
107.86
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
TbTiBeIr2
Tb
1.00 · 20.0%
Ti
1.00 · 20.0%
Be
1.00 · 20.0%
Ir
2.00 · 40.0%

能量与稳定性

凸包上方能量
0.1186
eV/atom
形成能
-0.6900
eV/atom
校正后总能量
-37.4257
eV
原始总能量
-37.4257
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
2.5561
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD2_1563_spg119

分解产物

Tb2TiIr3 TiBeIr TiBe4Ir

计算时间

2022-07-03 23:07:46.494629

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: agm005017579).

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 agm005017579
data_agm005017579
_cell_length_a     3.89580
_cell_length_b     3.89580
_cell_length_c     6.35150
_cell_angle_alpha  107.85949
_cell_angle_beta   107.85949
_cell_angle_gamma  90.00000
_cell_volume       86.85982
_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
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.25000 0.75000 0.50000 1.00000
  Be1 Be 0.75000 0.25000 0.50000 1.00000
  Ir1 Ir 0.61662 0.61662 0.23325 1.00000
  Ir2 Ir 0.38338 0.38338 0.76675 1.00000
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