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Ho4Zn2C

Alexandria ALEX

Alex-ID: agm014722608 · 空间群: C2/m (#12)

基础信息

化学式
Ho4Zn2C
Alex-ID
agm014722608
元素数
3
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
157.69
ų
晶胞参数 a
6.5826
Å
晶胞参数 b
6.5826
Å
晶胞参数 c
8.2718
Å
α 角
56.48
°
β 角
123.52
°
γ 角
147.46
°

组成

元素组成(原子分数)
组成信息
化学式
Ho4Zn2C
Ho
4.00 · 57.1%
Zn
2.00 · 28.6%
C
1.00 · 14.3%

能量与稳定性

凸包上方能量
0.0451
eV/atom
形成能
-0.2778
eV/atom
校正后总能量
-32.0391
eV
原始总能量
-32.0391
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0054
eV
费米能级态密度
6.4893
总磁矩
0.5826
μB

其他信息

原型 ID

AB2C4_414_spg12

分解产物

HoZn Ho2C

计算时间

2025-04-30 06:32:21

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: agm014722608).

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 agm014722608
data_agm014722608
_cell_length_a     6.58256
_cell_length_b     6.58256
_cell_length_c     8.27183
_cell_angle_alpha  56.48325
_cell_angle_beta   123.51675
_cell_angle_gamma  147.46202
_cell_volume       157.69394
_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 0.09131 0.90869 0.85153 1.00000
  Ho2 Ho 0.90869 0.09131 0.14847 1.00000
  Ho3 Ho 0.34823 0.65177 0.43600 1.00000
  Ho4 Ho 0.65177 0.34823 0.56400 1.00000
  Zn1 Zn 0.38131 0.61869 0.83593 1.00000
  Zn2 Zn 0.61869 0.38131 0.16407 1.00000
  C1 C 0.00000 0.00000 0.50000 1.00000
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