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NaHo3Te4

Alexandria ALEX

Alex-ID: agm017396211 · 空间群: R-3m (#166)

基础信息

化学式
NaHo3Te4
Alex-ID
agm017396211
元素数
3
位点数
8
空间群
R-3m (#166)
晶系
trigonal
体积
241.81
ų
晶胞参数 a
14.9386
Å
晶胞参数 b
14.9386
Å
晶胞参数 c
14.9386
Å
α 角
16.76
°
β 角
16.76
°
γ 角
16.76
°

组成

元素组成(原子分数)
组成信息
化学式
NaHo3Te4
Na
1.00 · 12.5%
Ho
3.00 · 37.5%
Te
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0141
eV/atom
形成能
-1.2793
eV/atom
校正后总能量
-37.8555
eV
原始总能量
-37.8555
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0156
eV
费米能级态密度
4.3450
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4_43_spg166

分解产物

NaHoTe2 HoTe

计算时间

2025-07-01 06:28:31

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: agm017396211).

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

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样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm017396211
data_agm017396211
_cell_length_a     14.93859
_cell_length_b     14.93859
_cell_length_c     14.93859
_cell_angle_alpha  16.76113
_cell_angle_beta   16.76113
_cell_angle_gamma  16.76113
_cell_volume       241.81442
_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
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.24756 0.24756 0.24756 1.00000
  Ho2 Ho 0.50000 0.50000 0.50000 1.00000
  Ho3 Ho 0.75244 0.75244 0.75244 1.00000
  Te1 Te 0.37973 0.37973 0.37973 1.00000
  Te2 Te 0.12672 0.12672 0.12672 1.00000
  Te3 Te 0.62027 0.62027 0.62027 1.00000
  Te4 Te 0.87328 0.87328 0.87328 1.00000
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