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Tb4BiIr

Alexandria ALEX

Alex-ID: agm003736638 · 空间群: C2/c (#15)

基础信息

化学式
Tb4BiIr
Alex-ID
agm003736638
元素数
3
位点数
12
空间群
C2/c (#15)
晶系
monoclinic
体积
345.35
ų
晶胞参数 a
6.1160
Å
晶胞参数 b
8.6680
Å
晶胞参数 c
8.1717
Å
α 角
114.99
°
β 角
102.79
°
γ 角
106.75
°

组成

元素组成(原子分数)
组成信息
化学式
Tb4BiIr
Tb
8.00 · 66.7%
Bi
2.00 · 16.7%
Ir
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0850
eV/atom
形成能
-0.6175
eV/atom
校正后总能量
-69.9525
eV
原始总能量
-69.9525
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0282
eV
费米能级态密度
11.5647
总磁矩
0.0001
μB

其他信息

原型 ID

ABC4_1160_spg15

分解产物

Tb3Ir Tb5Bi2Ir

计算时间

2022-04-19 05:37:04.011920

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: agm003736638).

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 agm003736638
data_agm003736638
_cell_length_a     6.11598
_cell_length_b     8.66799
_cell_length_c     8.17168
_cell_angle_alpha  114.99426
_cell_angle_beta   102.79007
_cell_angle_gamma  106.74869
_cell_volume       345.34707
_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 0.04973 0.20466 0.85545 1.00000
  Tb2 Tb 0.78744 0.71777 0.65837 1.00000
  Tb3 Tb 0.30573 0.65079 0.85545 1.00000
  Tb4 Tb 0.37093 0.94060 0.65837 1.00000
  Tb5 Tb 0.62907 0.05940 0.34163 1.00000
  Tb6 Tb 0.69427 0.34921 0.14455 1.00000
  Tb7 Tb 0.21256 0.28223 0.34163 1.00000
  Tb8 Tb 0.95027 0.79534 0.14455 1.00000
  Bi1 Bi 0.37606 0.62606 0.25211 1.00000
  Bi2 Bi 0.62394 0.37394 0.74789 1.00000
  Ir1 Ir 0.25003 0.00003 0.00007 1.00000
  Ir2 Ir 0.74997 0.99997 0.99993 1.00000
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