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TbNd2In3

Alexandria ALEX

Alex-ID: agm017473562 · 空间群: Imma (#74)

基础信息

化学式
TbNd2In3
Alex-ID
agm017473562
元素数
3
位点数
12
空间群
Imma (#74)
晶系
orthorhombic
体积
339.91
ų
晶胞参数 a
9.4305
Å
晶胞参数 b
9.4305
Å
晶胞参数 c
9.4305
Å
α 角
146.36
°
β 角
132.42
°
γ 角
59.53
°

组成

元素组成(原子分数)
组成信息
化学式
TbNd2In3
Tb
2.00 · 16.7%
Nd
4.00 · 33.3%
In
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0046
eV/atom
形成能
-0.4695
eV/atom
校正后总能量
-50.6054
eV
原始总能量
-50.6054
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0065
eV
费米能级态密度
6.4935
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_128_spg9

分解产物

TbNd3In4 TbNdIn2

计算时间

2024-12-05 08:35:05

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: agm017473562).

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 agm017473562
data_agm017473562
_cell_length_a     9.43051
_cell_length_b     9.43051
_cell_length_c     9.43051
_cell_angle_alpha  146.35953
_cell_angle_beta   132.42439
_cell_angle_gamma  59.52603
_cell_volume       339.91017
_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 0.08680 0.83680 0.25000 1.00000
  Tb2 Tb 0.91320 0.16320 0.75000 1.00000
  Nd1 Nd 0.41815 0.16815 0.25000 1.00000
  Nd2 Nd 0.74550 0.49550 0.25000 1.00000
  Nd3 Nd 0.58185 0.83185 0.75000 1.00000
  Nd4 Nd 0.25450 0.50450 0.75000 1.00000
  In1 In 0.15482 0.66900 0.48581 1.00000
  In2 In 0.31681 0.33100 0.98581 1.00000
  In3 In 0.50000 0.00000 0.50000 1.00000
  In4 In 0.84518 0.33100 0.51419 1.00000
  In5 In 0.00000 0.00000 0.00000 1.00000
  In6 In 0.68319 0.66900 0.01419 1.00000
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