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Er3Tm2ScBi6

Alexandria ALEX

Alex-ID: agm004620249 · 空间群: C2/m (#12)

基础信息

化学式
Er3Tm2ScBi6
Alex-ID
agm004620249
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
364.84
ų
晶胞参数 a
4.4135
Å
晶胞参数 b
8.8294
Å
晶胞参数 c
9.8660
Å
α 角
102.85
°
β 角
102.92
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Er3Tm2ScBi6
Er
3.00 · 25.0%
Tm
2.00 · 16.7%
Sc
1.00 · 8.3%
Bi
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0107
eV/atom
形成能
-0.7733
eV/atom
校正后总能量
-61.5289
eV
原始总能量
-61.5289
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0030
eV
费米能级态密度
2.0646
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_28_spg12

分解产物

ErTm3Bi4 Er3TmBi4 ScBi

计算时间

2022-06-29 03:29:45.651593

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: agm004620249).

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 agm004620249
data_agm004620249
_cell_length_a     4.41354
_cell_length_b     8.82941
_cell_length_c     9.86602
_cell_angle_alpha  102.85216
_cell_angle_beta   102.92489
_cell_angle_gamma  90.00000
_cell_volume       364.83834
_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
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Er2 Er 0.83192 0.16589 0.66383 1.00000
  Er3 Er 0.16808 0.83411 0.33617 1.00000
  Tm1 Tm 0.83421 0.66747 0.66842 1.00000
  Tm2 Tm 0.16579 0.33253 0.33158 1.00000
  Sc1 Sc 0.50000 0.00000 0.00000 1.00000
  Bi1 Bi 0.33683 0.91794 0.67366 1.00000
  Bi2 Bi 0.66707 0.58276 0.33413 1.00000
  Bi3 Bi 0.66317 0.08206 0.32634 1.00000
  Bi4 Bi 0.99932 0.24140 0.99864 1.00000
  Bi5 Bi 0.00068 0.75860 0.00136 1.00000
  Bi6 Bi 0.33293 0.41724 0.66587 1.00000
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