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Ho2C2Br

Alexandria ALEX

Alex-ID: agm002201809 · 空间群: C2/c (#15)

基础信息

化学式
Ho2C2Br
Alex-ID
agm002201809
元素数
3
位点数
10
空间群
C2/c (#15)
晶系
monoclinic
体积
187.51
ų
晶胞参数 a
3.9623
Å
晶胞参数 b
6.5120
Å
晶胞参数 c
7.7060
Å
α 角
102.19
°
β 角
104.90
°
γ 角
90.01
°

组成

元素组成(原子分数)
组成信息
化学式
Ho2C2Br
C
4.00 · 40.0%
Ho
4.00 · 40.0%
Br
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.0399
eV/atom
形成能
-0.7702
eV/atom
校正后总能量
-66.2569
eV
原始总能量
-66.2569
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0029
eV
费米能级态密度
2.7869
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2_127_spg15

分解产物

Ho4C7 Ho3C4 Ho2CBr2

计算时间

2018-07-09 12:36:14

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: agm002201809).

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 agm002201809
data_agm002201809
_cell_length_a     3.96229
_cell_length_b     6.51200
_cell_length_c     7.70604
_cell_angle_alpha  102.18562
_cell_angle_beta   104.89811
_cell_angle_gamma  90.00700
_cell_volume       187.50987
_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
  C1 C 0.35425 0.52783 0.43984 1.00000
  C2 C 0.91438 0.97216 0.56014 1.00000
  C3 C 0.64575 0.47216 0.56016 1.00000
  C4 C 0.08562 0.02783 0.43986 1.00000
  Ho1 Ho 0.52565 0.84259 0.68355 1.00000
  Ho2 Ho 0.15789 0.34262 0.68354 1.00000
  Ho3 Ho 0.47435 0.15740 0.31645 1.00000
  Ho4 Ho 0.84211 0.65738 0.31646 1.00000
  Br1 Br 0.75192 0.24998 0.00000 1.00000
  Br2 Br 0.24808 0.75001 1.00000 1.00000
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