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Ho4TcAg

Alexandria ALEX

Alex-ID: agm070368024 · 空间群: P4/mcc (#124)

Alexandria Database API

基础信息

化学式
Ho4TcAg
Alex-ID
agm070368024
元素数
3
位点数
12
空间群
P4/mcc (#124)
晶系
tetragonal
体积
314.82
ų
晶胞参数 a
7.0587
Å
晶胞参数 b
7.0587
Å
晶胞参数 c
6.3185
Å
α 角
90.00
°
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
Ho4TcAg
Ho
8.00 · 66.7%
Tc
2.00 · 16.7%
Ag
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0248
eV/atom
形成能
-0.1655
eV/atom
校正后总能量
-65.0490
eV
原始总能量
-65.0490
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0266
eV
费米能级态密度
14.1326
总磁矩
-0.0001
μB

其他信息

原型 ID

ABC4_304_spg124

分解产物

Ho3Tc HoAg

计算时间

2024-12-30 04:26:14

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: agm070368024).

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 agm070368024
data_agm070368024
_cell_length_a     7.05869
_cell_length_b     7.05869
_cell_length_c     6.31848
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       314.81857
_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 0.80804 0.34630 0.00000 1.00000
  Ho2 Ho 0.19196 0.65370 0.00000 1.00000
  Ho3 Ho 0.65370 0.80804 0.00000 1.00000
  Ho4 Ho 0.34630 0.19196 0.00000 1.00000
  Ho5 Ho 0.19196 0.34630 0.50000 1.00000
  Ho6 Ho 0.80804 0.65370 0.50000 1.00000
  Ho7 Ho 0.34630 0.80804 0.50000 1.00000
  Ho8 Ho 0.65370 0.19196 0.50000 1.00000
  Tc1 Tc 0.50000 0.50000 0.75000 1.00000
  Tc2 Tc 0.50000 0.50000 0.25000 1.00000
  Ag1 Ag 0.00000 0.00000 0.75000 1.00000
  Ag2 Ag 0.00000 0.00000 0.25000 1.00000
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