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TbEr8Cr3

Alexandria ALEX

Alex-ID: agm012931736 · 空间群: P1 (#1)

基础信息

化学式
TbEr8Cr3
Alex-ID
agm012931736
元素数
3
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
317.58
ų
晶胞参数 a
6.2521
Å
晶胞参数 b
6.4046
Å
晶胞参数 c
8.5292
Å
α 角
110.05
°
β 角
94.87
°
γ 角
94.44
°

组成

元素组成(原子分数)
组成信息
化学式
TbEr8Cr3
Tb
1.00 · 8.3%
Er
8.00 · 66.7%
Cr
3.00 · 25.0%

能量与稳定性

凸包上方能量
0.2331
eV/atom
形成能
0.2301
eV/atom
校正后总能量
-67.2437
eV
原始总能量
-67.2437
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0043
eV
费米能级态密度
13.9964
总磁矩
-2.6282
μB

其他信息

原型 ID

AB3C8_848_spg1

分解产物

TbEr8 Cr

计算时间

2024-05-28 21:53:56.007911

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: agm012931736).

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 agm012931736
data_agm012931736
_cell_length_a     6.25215
_cell_length_b     6.40458
_cell_length_c     8.52917
_cell_angle_alpha  110.05400
_cell_angle_beta   94.87198
_cell_angle_gamma  94.44014
_cell_volume       317.58455
_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 0.01758 0.52706 0.02084 1.00000
  Er1 Er 0.14704 0.24872 0.58545 1.00000
  Er2 Er 0.87972 0.08352 0.18465 1.00000
  Er3 Er 0.51453 0.62337 0.90246 1.00000
  Er4 Er 0.41995 0.89667 0.31598 1.00000
  Er5 Er 0.66055 0.08272 0.74823 1.00000
  Er6 Er 0.43734 0.34444 0.19405 1.00000
  Er7 Er 0.89671 0.69249 0.42048 1.00000
  Er8 Er 0.16740 0.95571 0.84970 1.00000
  Cr1 Cr 0.37772 0.65850 0.55737 1.00000
  Cr2 Cr 0.85694 0.58279 0.70973 1.00000
  Cr3 Cr 0.65141 0.33434 0.50935 1.00000
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