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Ho4TcAg

Alexandria ALEX

Alex-ID: agm005806898 · 空间群: C2/c (#15)

基础信息

化学式
Ho4TcAg
Alex-ID
agm005806898
元素数
3
位点数
12
空间群
C2/c (#15)
晶系
monoclinic
体积
315.31
ų
晶胞参数 a
6.2722
Å
晶胞参数 b
7.5163
Å
晶胞参数 c
7.5169
Å
α 角
112.44
°
β 角
98.66
°
γ 角
98.66
°

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
0.0007
eV/atom
形成能
-0.1896
eV/atom
校正后总能量
-65.3380
eV
原始总能量
-65.3380
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0351
eV
费米能级态密度
10.5834
总磁矩
0.0002
μB

其他信息

原型 ID

ABC4_180_spg2

分解产物

Ho3Tc HoAg

计算时间

2023-08-05 04:55:06.976418

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: agm005806898).

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 agm005806898
data_agm005806898
_cell_length_a     6.27221
_cell_length_b     7.51629
_cell_length_c     7.51688
_cell_angle_alpha  112.43561
_cell_angle_beta   98.65572
_cell_angle_gamma  98.66326
_cell_volume       315.31456
_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 0.90807 0.63485 0.79082 1.00000
  Ho2 Ho 0.04100 0.93068 0.27651 1.00000
  Ho3 Ho 0.59192 0.20910 0.36515 1.00000
  Ho4 Ho 0.45892 0.72342 0.06920 1.00000
  Ho5 Ho 0.54108 0.27658 0.93080 1.00000
  Ho6 Ho 0.40808 0.79090 0.63485 1.00000
  Ho7 Ho 0.95900 0.06932 0.72349 1.00000
  Ho8 Ho 0.09193 0.36515 0.20918 1.00000
  Tc1 Tc 0.25001 0.99920 0.00079 1.00000
  Tc2 Tc 0.74999 0.00080 0.99921 1.00000
  Ag1 Ag 0.74990 0.62715 0.37287 1.00000
  Ag2 Ag 0.25010 0.37285 0.62713 1.00000
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