HoWO5

Alexandria ALEX

Alex-ID: agm005258422 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

HoWO5

Alex-ID

agm005258422

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

417.62

Å³

晶胞参数 a

12.7185

晶胞参数 b

5.3089

晶胞参数 c

6.9685

α 角

62.57

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

HoWO5

4.00 · 14.3%

20.00 · 71.4%

能量与稳定性

凸包上方能量

0.1533

eV/atom

形成能

-2.6146

eV/atom

校正后总能量

-242.5009

原始总能量

-211.0511

电子结构

间接带隙

0.0000

直接带隙

0.0862

费米能级态密度

6.7204

总磁矩

4.0582

μB

其他信息

原型 ID

ABC5_62_spg14

分解产物

Ho2WO6 WO5 WO3

计算时间

2023-05-12 03:12:48.514366

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: agm005258422).

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 agm005258422
data_agm005258422
_cell_length_a     12.71847
_cell_length_b     5.30892
_cell_length_c     6.96851
_cell_angle_alpha  62.56802
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       417.61676
_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 0.55631 0.64236 0.21603 1.00000
  Ho2 Ho 0.44369 0.35764 0.78397 1.00000
  Ho3 Ho 0.05631 0.35764 0.28397 1.00000
  Ho4 Ho 0.94369 0.64236 0.71603 1.00000
  W1 W 0.86278 0.87996 0.15708 1.00000
  W2 W 0.13722 0.12004 0.84292 1.00000
  W3 W 0.36278 0.12004 0.34292 1.00000
  W4 W 0.63722 0.87996 0.65708 1.00000
  O1 O 0.91583 0.50779 0.44519 1.00000
  O2 O 0.08417 0.49221 0.55481 1.00000
  O3 O 0.41583 0.49221 0.05481 1.00000
  O4 O 0.58417 0.50779 0.94519 1.00000
  O5 O 0.42940 0.99160 0.15744 1.00000
  O6 O 0.57060 0.00840 0.84256 1.00000
  O7 O 0.92940 0.00840 0.34256 1.00000
  O8 O 0.07060 0.99160 0.65744 1.00000
  O9 O 0.93168 0.67633 0.03607 1.00000
  O10 O 0.06832 0.32367 0.96393 1.00000
  O11 O 0.43168 0.32367 0.46393 1.00000
  O12 O 0.56832 0.67633 0.53607 1.00000
  O13 O 0.72620 0.78709 0.21159 1.00000
  O14 O 0.27380 0.21291 0.78841 1.00000
  O15 O 0.22620 0.21291 0.28841 1.00000
  O16 O 0.77380 0.78709 0.71159 1.00000
  O17 O 0.14134 0.78019 0.08204 1.00000
  O18 O 0.85866 0.21981 0.91796 1.00000
  O19 O 0.64134 0.21981 0.41796 1.00000
  O20 O 0.35866 0.78019 0.58204 1.00000

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