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Tb3NdEr4

Alexandria ALEX

Alex-ID: agm017010298 · 空间群: C2/m (#12)

基础信息

化学式
Tb3NdEr4
Alex-ID
agm017010298
元素数
3
位点数
8
空间群
C2/m (#12)
晶系
monoclinic
体积
252.05
ų
晶胞参数 a
12.0102
Å
晶胞参数 b
12.0102
Å
晶胞参数 c
6.1619
Å
α 角
75.09
°
β 角
104.91
°
γ 角
162.92
°

组成

元素组成(原子分数)
组成信息
化学式
Tb3NdEr4
Tb
3.00 · 37.5%
Nd
1.00 · 12.5%
Er
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0054
eV/atom
形成能
0.0001
eV/atom
校正后总能量
-36.9199
eV
原始总能量
-36.9199
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0141
eV
费米能级态密度
9.5195
总磁矩
-0.0002
μB

其他信息

原型 ID

AB3C4_467_spg12

分解产物

Tb2NdEr6 Tb4NdEr Tb5Er4

计算时间

2025-03-05 07:18:04

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: agm017010298).

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 agm017010298
data_agm017010298
_cell_length_a     12.01018
_cell_length_b     12.01018
_cell_length_c     6.16188
_cell_angle_alpha  75.08935
_cell_angle_beta   104.91065
_cell_angle_gamma  162.92088
_cell_volume       252.04679
_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 0.50000 0.50000 0.50000 1.00000
  Tb2 Tb 0.12616 0.87384 0.78939 1.00000
  Tb3 Tb 0.87384 0.12616 0.21061 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.37363 0.62637 0.70927 1.00000
  Er2 Er 0.62637 0.37363 0.29073 1.00000
  Er3 Er 0.24981 0.75019 0.25030 1.00000
  Er4 Er 0.75019 0.24981 0.74970 1.00000
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