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NdHo2Tl3

Alexandria ALEX

Alex-ID: agm017203137 · 空间群: Imma (#74)

基础信息

化学式
NdHo2Tl3
Alex-ID
agm017203137
元素数
3
位点数
12
空间群
Imma (#74)
晶系
orthorhombic
体积
335.51
ų
晶胞参数 a
9.3779
Å
晶胞参数 b
9.3779
Å
晶胞参数 c
9.3779
Å
α 角
146.38
°
β 角
132.14
°
γ 角
59.75
°

组成

元素组成(原子分数)
组成信息
化学式
NdHo2Tl3
Nd
2.00 · 16.7%
Ho
4.00 · 33.3%
Tl
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0081
eV/atom
形成能
-0.3447
eV/atom
校正后总能量
-46.1929
eV
原始总能量
-46.1929
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0080
eV
费米能级态密度
11.1499
总磁矩
-0.0013
μB

其他信息

原型 ID

AB2C3_5_spg15

分解产物

NdHo2Tl3

计算时间

2025-04-15 07:16:18

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: agm017203137).

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 agm017203137
data_agm017203137
_cell_length_a     9.37791
_cell_length_b     9.37791
_cell_length_c     9.37791
_cell_angle_alpha  146.38287
_cell_angle_beta   132.14216
_cell_angle_gamma  59.75304
_cell_volume       335.51367
_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
  Nd1 Nd 0.58031 0.33031 0.25000 1.00000
  Nd2 Nd 0.41969 0.66969 0.75000 1.00000
  Ho1 Ho 0.91609 0.66609 0.25000 1.00000
  Ho2 Ho 0.25440 0.00440 0.25000 1.00000
  Ho3 Ho 0.08391 0.33391 0.75000 1.00000
  Ho4 Ho 0.74560 0.99560 0.75000 1.00000
  Tl1 Tl 0.67719 0.16355 0.51364 1.00000
  Tl2 Tl 0.85009 0.83645 0.01364 1.00000
  Tl3 Tl 0.00000 0.50000 0.50000 1.00000
  Tl4 Tl 0.32281 0.83645 0.48636 1.00000
  Tl5 Tl 0.50000 0.50000 0.00000 1.00000
  Tl6 Tl 0.14991 0.16355 0.98636 1.00000
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