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Tb3ErMg

Alexandria ALEX

Alex-ID: agm005757004 · 空间群: C2/m (#12)

基础信息

化学式
Tb3ErMg
Alex-ID
agm005757004
元素数
3
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
300.80
ų
晶胞参数 a
3.6660
Å
晶胞参数 b
6.6645
Å
晶胞参数 c
12.8243
Å
α 角
92.99
°
β 角
90.00
°
γ 角
105.96
°

组成

元素组成(原子分数)
组成信息
化学式
Tb3ErMg
Tb
6.00 · 60.0%
Er
2.00 · 20.0%
Mg
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.0234
eV/atom
形成能
-0.0163
eV/atom
校正后总能量
-40.2717
eV
原始总能量
-40.2717
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0198
eV
费米能级态密度
13.1100
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_4938_spg12

分解产物

Tb5Er4 TbErMg Tb2Mg

计算时间

2023-07-04 19:14:39.716230

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: agm005757004).

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 agm005757004
data_agm005757004
_cell_length_a     3.66601
_cell_length_b     6.66452
_cell_length_c     12.82433
_cell_angle_alpha  92.99463
_cell_angle_beta   90.00000
_cell_angle_gamma  105.96434
_cell_volume       300.79711
_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 0.26569 0.53139 0.73857 1.00000
  Tb2 Tb 0.73431 0.46861 0.26143 1.00000
  Tb3 Tb 0.35061 0.70121 0.06090 1.00000
  Tb4 Tb 0.64939 0.29879 0.93910 1.00000
  Tb5 Tb 0.13323 0.26647 0.47632 1.00000
  Tb6 Tb 0.86677 0.73353 0.52368 1.00000
  Er1 Er 0.53605 0.07210 0.68797 1.00000
  Er2 Er 0.46395 0.92790 0.31203 1.00000
  Mg1 Mg 0.93891 0.87781 0.87337 1.00000
  Mg2 Mg 0.06109 0.12219 0.12663 1.00000
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