Ho2(Ga3Os)3

Alexandria ALEX

Alex-ID: agm024685566 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

Ho2(Ga3Os)3

Alex-ID

agm024685566

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

475.16

Å³

晶胞参数 a

7.5366

晶胞参数 b

7.5366

晶胞参数 c

10.5837

α 角

69.31

β 角

69.31

γ 角

59.96

组成

元素组成（原子分数）

组成信息

化学式

Ho2(Ga3Os)3

4.00 · 14.3%

18.00 · 64.3%

6.00 · 21.4%

能量与稳定性

凸包上方能量

0.0146

eV/atom

形成能

-0.4074

eV/atom

校正后总能量

-151.6266

原始总能量

-151.6266

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

11.0598

总磁矩

0.0000

μB

其他信息

原型 ID

A2B3C9_16_spg15

分解产物

Ho2Ga10Os3 HoGa3Os Os

计算时间

2024-11-07 10:34:15.349868

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: agm024685566).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm024685566
data_agm024685566
_cell_length_a     7.53663
_cell_length_b     7.53663
_cell_length_c     10.58369
_cell_angle_alpha  69.31018
_cell_angle_beta   69.31018
_cell_angle_gamma  59.96037
_cell_volume       475.15540
_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 0.75156 0.58579 0.74978 1.00000
  Ho2 Ho 0.24844 0.41421 0.25022 1.00000
  Ho3 Ho 0.41421 0.24844 0.75022 1.00000
  Ho4 Ho 0.58579 0.75156 0.24978 1.00000
  Ga1 Ga 0.08113 0.71020 0.74848 1.00000
  Ga2 Ga 0.91887 0.28980 0.25152 1.00000
  Ga3 Ga 0.28980 0.91887 0.75152 1.00000
  Ga4 Ga 0.71020 0.08113 0.24848 1.00000
  Ga5 Ga 0.35544 0.52796 0.92456 1.00000
  Ga6 Ga 0.64456 0.47204 0.07544 1.00000
  Ga7 Ga 0.47204 0.64456 0.57544 1.00000
  Ga8 Ga 0.52796 0.35544 0.42456 1.00000
  Ga9 Ga 0.86877 0.13123 0.75000 1.00000
  Ga10 Ga 0.13123 0.86877 0.25000 1.00000
  Ga11 Ga 0.01981 0.18542 0.93651 1.00000
  Ga12 Ga 0.98019 0.81458 0.06349 1.00000
  Ga13 Ga 0.81458 0.98019 0.56349 1.00000
  Ga14 Ga 0.18542 0.01981 0.43651 1.00000
  Ga15 Ga 0.14123 0.30412 0.57472 1.00000
  Ga16 Ga 0.85877 0.69588 0.42528 1.00000
  Ga17 Ga 0.69588 0.85877 0.92528 1.00000
  Ga18 Ga 0.30412 0.14123 0.07472 1.00000
  Os1 Os 0.00000 0.50000 0.00000 1.00000
  Os2 Os 0.50000 0.00000 0.50000 1.00000
  Os3 Os 0.82588 0.34848 0.49913 1.00000
  Os4 Os 0.17412 0.65152 0.50087 1.00000
  Os5 Os 0.65152 0.17412 0.00087 1.00000
  Os6 Os 0.34848 0.82588 0.99913 1.00000

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