导航

HEAS Data Platform · 材料科学计算数据库

Ho3TlTc

Alexandria ALEX

Alex-ID: agm005802449 · 空间群: Fmmm (#69)

基础信息

化学式
Ho3TlTc
Alex-ID
agm005802449
元素数
3
位点数
10
空间群
Fmmm (#69)
晶系
orthorhombic
体积
259.21
ų
晶胞参数 a
5.8660
Å
晶胞参数 b
5.8660
Å
晶胞参数 c
8.7430
Å
α 角
102.28
°
β 角
102.27
°
γ 角
111.49
°

组成

元素组成(原子分数)
组成信息
化学式
Ho3TlTc
Ho
6.00 · 60.0%
Tl
2.00 · 20.0%
Tc
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.0578
eV/atom
形成能
-0.1864
eV/atom
校正后总能量
-54.7994
eV
原始总能量
-54.7994
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0143
eV
费米能级态密度
8.5204
总磁矩
0.0001
μB

其他信息

原型 ID

ABC3_6933_spg2

分解产物

Ho4TlTc Ho5Tl4 HoTc2

计算时间

2023-07-06 00:59:50.304962

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: agm005802449).

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 agm005802449
data_agm005802449
_cell_length_a     5.86601
_cell_length_b     5.86600
_cell_length_c     8.74299
_cell_angle_alpha  102.27732
_cell_angle_beta   102.27207
_cell_angle_gamma  111.48537
_cell_volume       259.20745
_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 0.29967 0.79967 0.09934 1.00000
  Ho2 Ho 0.70033 0.20033 0.90066 1.00000
  Ho3 Ho 0.07643 0.19779 0.27421 1.00000
  Ho4 Ho 0.92357 0.80221 0.72579 1.00000
  Ho5 Ho 0.69777 0.57646 0.27423 1.00000
  Ho6 Ho 0.30223 0.42354 0.72577 1.00000
  Tl1 Tl 0.71483 0.21483 0.50000 1.00000
  Tl2 Tl 0.28517 0.78517 0.50000 1.00000
  Tc1 Tc 0.25001 0.25001 0.00000 1.00000
  Tc2 Tc 0.74999 0.74999 1.00000 1.00000
获取直接链接