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Ho8GaC4

Alexandria ALEX

Alex-ID: agm098135992 · 空间群: Pm (#6)

基础信息

化学式
Ho8GaC4
Alex-ID
agm098135992
元素数
3
位点数
13
空间群
Pm (#6)
晶系
monoclinic
体积
275.44
ų
晶胞参数 a
3.5615
Å
晶胞参数 b
8.2963
Å
晶胞参数 c
9.6596
Å
α 角
74.81
°
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
Ho8GaC4
Ho
8.00 · 61.5%
Ga
1.00 · 7.7%
C
4.00 · 30.8%

能量与稳定性

凸包上方能量
0.1691
eV/atom
形成能
-0.2018
eV/atom
校正后总能量
-79.1759
eV
原始总能量
-79.1759
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0002
eV
费米能级态密度
8.3315
总磁矩
0.0016
μB

其他信息

原型 ID

AB4C8_1382_spg1

分解产物

Ho4C5 Ho3GaC Ho2C

计算时间

2025-06-07 09:34:46

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: agm098135992).

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 agm098135992
data_agm098135992
_cell_length_a     3.56147
_cell_length_b     8.29628
_cell_length_c     9.65962
_cell_angle_alpha  74.81239
_cell_angle_beta   89.99893
_cell_angle_gamma  89.99685
_cell_volume       275.44410
_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 0.76920 0.34823 0.08310 1.00000
  Ho2 Ho 0.76913 0.72666 0.16472 1.00000
  Ho3 Ho 0.76933 0.69147 0.55028 1.00000
  Ho4 Ho 0.76927 0.04924 0.66067 1.00000
  Ho5 Ho 0.26913 0.99548 0.34493 1.00000
  Ho6 Ho 0.26935 0.38974 0.39377 1.00000
  Ho7 Ho 0.26934 0.36669 0.74309 1.00000
  Ho8 Ho 0.26922 0.72330 0.87095 1.00000
  Ga1 Ga 0.26907 0.03315 0.97108 1.00000
  C1 C 0.76916 0.89011 0.91922 1.00000
  C2 C 0.26914 0.52509 0.13117 1.00000
  C3 C 0.76937 0.38128 0.57330 1.00000
  C4 C 0.26930 0.87957 0.59372 1.00000
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