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Tb2Nd6Mg

Alexandria ALEX

Alex-ID: agm005651537 · 空间群: Ibam (#72)

Alexandria Database API

基础信息

化学式
Tb2Nd6Mg
Alex-ID
agm005651537
元素数
3
位点数
18
空间群
Ibam (#72)
晶系
orthorhombic
体积
597.56
ų
晶胞参数 a
6.1719
Å
晶胞参数 b
11.6438
Å
晶胞参数 c
11.6438
Å
α 角
48.28
°
β 角
105.39
°
γ 角
105.39
°

组成

元素组成（原子分数）
组成信息
化学式
Tb2Nd6Mg
Tb
4.00 · 22.2%
Nd
12.00 · 66.7%
Mg
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.0891
eV/atom
形成能
0.0641
eV/atom
校正后总能量
-77.8341
eV
原始总能量
-77.8341
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0059
eV
费米能级态密度
23.4871
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_1975_spg15

分解产物

NdMg Tb5Nd3 Nd

计算时间

2023-07-08 18:45:43.361103

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: agm005651537).

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 agm005651537
data_agm005651537
_cell_length_a     6.17193
_cell_length_b     11.64382
_cell_length_c     11.64382
_cell_angle_alpha  48.27803
_cell_angle_beta   105.39216
_cell_angle_gamma  105.39216
_cell_volume       597.55734
_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 0.44751 0.82947 0.67028 1.00000
  Tb2 Tb 0.05249 0.32972 0.17053 1.00000
  Tb3 Tb 0.55249 0.17053 0.32972 1.00000
  Tb4 Tb 0.94751 0.67028 0.82947 1.00000
  Nd1 Nd 0.42788 0.65351 0.50415 1.00000
  Nd2 Nd 0.07212 0.49585 0.34649 1.00000
  Nd3 Nd 0.57212 0.34649 0.49585 1.00000
  Nd4 Nd 0.92788 0.50415 0.65351 1.00000
  Nd5 Nd 0.91891 0.91913 0.41881 1.00000
  Nd6 Nd 0.58109 0.58119 0.08087 1.00000
  Nd7 Nd 0.08109 0.08087 0.58119 1.00000
  Nd8 Nd 0.41891 0.41881 0.91913 1.00000
  Nd9 Nd 0.26985 0.84622 0.99602 1.00000
  Nd10 Nd 0.23015 0.00398 0.15378 1.00000
  Nd11 Nd 0.73015 0.15378 0.00398 1.00000
  Nd12 Nd 0.76985 0.99602 0.84622 1.00000
  Mg1 Mg 0.25000 0.25003 0.74997 1.00000
  Mg2 Mg 0.75000 0.74997 0.25003 1.00000
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