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Tb3Nd2Ho3

Alexandria ALEX

Alex-ID: agm011782018 · 空间群: C2/m (#12)

基础信息

化学式
Tb3Nd2Ho3
Alex-ID
agm011782018
元素数
3
位点数
8
空间群
C2/m (#12)
晶系
monoclinic
体积
257.99
ų
晶胞参数 a
12.0842
Å
晶胞参数 b
12.0842
Å
晶胞参数 c
6.2151
Å
α 角
75.12
°
β 角
104.88
°
γ 角
162.88
°

组成

元素组成(原子分数)
组成信息
化学式
Tb3Nd2Ho3
Tb
3.00 · 37.5%
Nd
2.00 · 25.0%
Ho
3.00 · 37.5%

能量与稳定性

凸包上方能量
0.0041
eV/atom
形成能
-0.0024
eV/atom
校正后总能量
-37.1961
eV
原始总能量
-37.1961
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0098
eV
费米能级态密度
9.0806
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C3_16_spg71

分解产物

TbNdHo4 Tb2Ho Tb2Nd3Ho

计算时间

2025-02-05 16:15:00

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: agm011782018).

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 agm011782018
data_agm011782018
_cell_length_a     12.08419
_cell_length_b     12.08419
_cell_length_c     6.21508
_cell_angle_alpha  75.12105
_cell_angle_beta   104.87895
_cell_angle_gamma  162.88051
_cell_volume       257.99433
_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 0.37639 0.62361 0.21282 1.00000
  Tb2 Tb 0.50000 0.50000 0.00000 1.00000
  Tb3 Tb 0.62361 0.37639 0.78718 1.00000
  Nd1 Nd 0.74996 0.25004 0.25035 1.00000
  Nd2 Nd 0.25004 0.74996 0.74965 1.00000
  Ho1 Ho 0.87643 0.12357 0.71240 1.00000
  Ho2 Ho 0.12357 0.87643 0.28760 1.00000
  Ho3 Ho 0.00000 0.00000 0.50000 1.00000
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