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Tb2Nd3Mg5

Alexandria ALEX

Alex-ID: agm040834033 · 空间群: R-3m (#166)

基础信息

化学式
Tb2Nd3Mg5
Alex-ID
agm040834033
元素数
3
位点数
10
空间群
R-3m (#166)
晶系
trigonal
体积
285.87
ų
晶胞参数 a
11.5595
Å
晶胞参数 b
11.5595
Å
晶胞参数 c
11.5595
Å
α 角
27.26
°
β 角
27.26
°
γ 角
27.26
°

组成

元素组成(原子分数)
组成信息
化学式
Tb2Nd3Mg5
Tb
2.00 · 20.0%
Nd
3.00 · 30.0%
Mg
5.00 · 50.0%

能量与稳定性

凸包上方能量
0.0062
eV/atom
形成能
-0.0981
eV/atom
校正后总能量
-32.5355
eV
原始总能量
-32.5355
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
11.8020
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C5_879_spg166

分解产物

TbNd2Mg3 TbNdMg2

计算时间

2024-10-27 03:25:28.837464

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: agm040834033).

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 agm040834033
data_agm040834033
_cell_length_a     11.55955
_cell_length_b     11.55955
_cell_length_c     11.55955
_cell_angle_alpha  27.25736
_cell_angle_beta   27.25736
_cell_angle_gamma  27.25736
_cell_volume       285.86977
_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 0.90016 0.90016 0.90016 1.00000
  Tb2 Tb 0.09984 0.09984 0.09984 1.00000
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Nd2 Nd 0.29887 0.29887 0.29887 1.00000
  Nd3 Nd 0.70113 0.70113 0.70113 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.80029 0.80029 0.80029 1.00000
  Mg3 Mg 0.19971 0.19971 0.19971 1.00000
  Mg4 Mg 0.59943 0.59943 0.59943 1.00000
  Mg5 Mg 0.40057 0.40057 0.40057 1.00000
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