Ho2(CuH3)3

Alexandria ALEX

Alex-ID: agm006354580 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式

Ho2(CuH3)3

Alex-ID

agm006354580

元素数

位点数

空间群

Cmcm (#63)

晶系

orthorhombic

体积

252.30

Å³

晶胞参数 a

5.4634

晶胞参数 b

5.4634

晶胞参数 c

8.4538

α 角

89.96

β 角

89.96

γ 角

89.09

组成

元素组成（原子分数）

组成信息

化学式

Ho2(CuH3)3

4.00 · 14.3%

6.00 · 21.4%

18.00 · 64.3%

能量与稳定性

凸包上方能量

0.1585

eV/atom

形成能

-0.2590

eV/atom

校正后总能量

-108.8397

原始总能量

-108.8397

电子结构

间接带隙

0.0000

直接带隙

0.0047

费米能级态密度

2.7387

总磁矩

0.0000

μB

其他信息

原型 ID

A2B3C9_1690_spg63

分解产物

HoH11 HoH3 Cu

计算时间

2024-10-22 02:32:14.476875

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: agm006354580).

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 agm006354580
data_agm006354580
_cell_length_a     5.46337
_cell_length_b     5.46337
_cell_length_c     8.45379
_cell_angle_alpha  89.96220
_cell_angle_beta   89.96220
_cell_angle_gamma  89.09482
_cell_volume       252.30026
_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 0.65948 0.89649 0.74941 1.00000
  Ho2 Ho 0.34052 0.10351 0.25059 1.00000
  Ho3 Ho 0.10351 0.34052 0.75059 1.00000
  Ho4 Ho 0.89649 0.65948 0.24941 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Cu2 Cu 0.50000 0.50000 0.00000 1.00000
  Cu3 Cu 0.15804 0.84250 0.93365 1.00000
  Cu4 Cu 0.84196 0.15750 0.06635 1.00000
  Cu5 Cu 0.15750 0.84196 0.56635 1.00000
  Cu6 Cu 0.84250 0.15804 0.43365 1.00000
  H1 H 0.34644 0.09492 0.90282 1.00000
  H2 H 0.65356 0.90508 0.09718 1.00000
  H3 H 0.90508 0.65356 0.59718 1.00000
  H4 H 0.09492 0.34644 0.40282 1.00000
  H5 H 0.36969 0.63011 0.64139 1.00000
  H6 H 0.63031 0.36989 0.35861 1.00000
  H7 H 0.36989 0.63031 0.85861 1.00000
  H8 H 0.63011 0.36969 0.14139 1.00000
  H9 H 0.04661 0.95339 0.75000 1.00000
  H10 H 0.95339 0.04661 0.25000 1.00000
  H11 H 0.34509 0.09568 0.59544 1.00000
  H12 H 0.65491 0.90432 0.40456 1.00000
  H13 H 0.90432 0.65491 0.90456 1.00000
  H14 H 0.09568 0.34509 0.09544 1.00000
  H15 H 0.78497 0.21407 0.87630 1.00000
  H16 H 0.21503 0.78593 0.12370 1.00000
  H17 H 0.78593 0.21503 0.62370 1.00000
  H18 H 0.21407 0.78497 0.37630 1.00000

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