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Nd2HoScTe4

Alexandria ALEX

Alex-ID: agm004833732 · 空间群: P2/m (#10)

基础信息

化学式
Nd2HoScTe4
Alex-ID
agm004833732
元素数
4
位点数
8
空间群
P2/m (#10)
晶系
monoclinic
体积
237.43
ų
晶胞参数 a
4.3118
Å
晶胞参数 b
7.5100
Å
晶胞参数 c
7.7402
Å
α 角
108.68
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Nd2HoScTe4
Nd
2.00 · 25.0%
Ho
1.00 · 12.5%
Sc
1.00 · 12.5%
Te
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0430
eV/atom
形成能
-1.2931
eV/atom
校正后总能量
-43.3662
eV
原始总能量
-43.3662
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0063
eV
费米能级态密度
4.7875
总磁矩
0.0009
μB

其他信息

原型 ID

ABC2D4_343_spg10

分解产物

NdHoTe2 NdTe ScTe

计算时间

2022-07-20 09:36:32.124235

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: agm004833732).

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 agm004833732
data_agm004833732
_cell_length_a     4.31177
_cell_length_b     7.50995
_cell_length_c     7.74023
_cell_angle_alpha  108.68451
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       237.42828
_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 0.50000 0.00000 0.50000 1.00000
  Nd2 Nd 0.00000 0.50000 0.50000 1.00000
  Ho1 Ho 0.50000 0.50000 0.00000 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.50000 0.23643 0.22775 1.00000
  Te2 Te 0.50000 0.76357 0.77225 1.00000
  Te3 Te 0.00000 0.24994 0.76789 1.00000
  Te4 Te 0.00000 0.75006 0.23211 1.00000
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