导航

HEAS Data Platform · 材料科学计算数据库

Ho2(ScTe2)5

Alexandria ALEX

Alex-ID: agm007909366 · 空间群: P-1 (#2)

基础信息

化学式
Ho2(ScTe2)5
Alex-ID
agm007909366
元素数
3
位点数
17
空间群
P-1 (#2)
晶系
triclinic
体积
538.70
ų
晶胞参数 a
7.2394
Å
晶胞参数 b
8.2622
Å
晶胞参数 c
11.0527
Å
α 角
67.69
°
β 角
70.83
°
γ 角
63.88
°

组成

元素组成(原子分数)
组成信息
化学式
Ho2(ScTe2)5
Ho
2.00 · 11.8%
Sc
5.00 · 29.4%
Te
10.00 · 58.8%

能量与稳定性

凸包上方能量
0.0148
eV/atom
形成能
-1.2710
eV/atom
校正后总能量
-93.8390
eV
原始总能量
-93.8390
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
6.5025
总磁矩
-0.0001
μB

其他信息

原型 ID

A2B5C10_5_spg2

分解产物

Sc2Te3 Ho2Te3 Sc3Te4

计算时间

2025-01-21 21:15:00

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: agm007909366).

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 agm007909366
data_agm007909366
_cell_length_a     7.23939
_cell_length_b     8.26219
_cell_length_c     11.05271
_cell_angle_alpha  67.68690
_cell_angle_beta   70.83388
_cell_angle_gamma  63.88041
_cell_volume       538.70382
_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
  Ho1 Ho 0.39892 0.50068 0.20534 1.00000
  Ho2 Ho 0.60108 0.49932 0.79466 1.00000
  Sc1 Sc 0.00000 0.00000 0.50000 1.00000
  Sc2 Sc 0.40296 0.00793 0.69447 1.00000
  Sc3 Sc 0.78855 0.99166 0.89746 1.00000
  Sc4 Sc 0.21145 0.00834 0.10254 1.00000
  Sc5 Sc 0.59704 0.99207 0.30553 1.00000
  Te1 Te 0.57440 0.24022 0.45226 1.00000
  Te2 Te 0.16810 0.24252 0.25563 1.00000
  Te3 Te 0.77311 0.23575 0.05139 1.00000
  Te4 Te 0.36389 0.24437 0.85107 1.00000
  Te5 Te 0.97270 0.23257 0.65440 1.00000
  Te6 Te 0.02730 0.76743 0.34560 1.00000
  Te7 Te 0.63611 0.75563 0.14893 1.00000
  Te8 Te 0.22689 0.76425 0.94861 1.00000
  Te9 Te 0.83190 0.75748 0.74437 1.00000
  Te10 Te 0.42560 0.75978 0.54774 1.00000
获取直接链接