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TbHo3Ir

Alexandria ALEX

Alex-ID: agm003730833 · 空间群: Pmn2_1 (#31)

基础信息

化学式
TbHo3Ir
Alex-ID
agm003730833
元素数
3
位点数
10
空间群
Pmn2_1 (#31)
晶系
orthorhombic
体积
304.27
ų
晶胞参数 a
6.1589
Å
晶胞参数 b
6.5109
Å
晶胞参数 c
7.5877
Å
α 角
90.01
°
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
TbHo3Ir
Tb
2.00 · 20.0%
Ho
6.00 · 60.0%
Ir
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.1339
eV/atom
形成能
-0.3440
eV/atom
校正后总能量
-57.8973
eV
原始总能量
-57.8973
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
11.1361
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_1645_spg31

分解产物

Ho3Ir Tb

计算时间

2022-04-18 01:42:58.978786

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: agm003730833).

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 agm003730833
data_agm003730833
_cell_length_a     6.15890
_cell_length_b     6.51094
_cell_length_c     7.58771
_cell_angle_alpha  90.00887
_cell_angle_beta   90.00014
_cell_angle_gamma  89.99881
_cell_volume       304.26839
_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 0.42891 0.32755 0.70088 1.00000
  Tb2 Tb 0.92889 0.02522 0.20066 1.00000
  Ho1 Ho 0.42171 0.32985 0.20088 1.00000
  Ho2 Ho 0.42600 0.86264 0.95132 1.00000
  Ho3 Ho 0.92590 0.49015 0.45138 1.00000
  Ho4 Ho 0.92175 0.02295 0.70066 1.00000
  Ho5 Ho 0.92598 0.49015 0.95022 1.00000
  Ho6 Ho 0.42592 0.86264 0.45018 1.00000
  Ir1 Ir 0.17560 0.67809 0.70077 1.00000
  Ir2 Ir 0.67559 0.67467 0.20077 1.00000
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