HoTaVBi2O9

Alexandria ALEX

Alex-ID: agm010939281 · 空间群: P2_1 (#4)

Alexandria Database API

基础信息

化学式

HoTaVBi2O9

Alex-ID

agm010939281

元素数

位点数

空间群

P2_1 (#4)

晶系

monoclinic

体积

370.79

Å³

晶胞参数 a

5.3961

晶胞参数 b

5.4851

晶胞参数 c

12.7936

α 角

90.00

β 角

101.71

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

HoTaVBi2O9

2.00 · 7.1%

4.00 · 14.3%

18.00 · 64.3%

能量与稳定性

凸包上方能量

0.0014

eV/atom

形成能

-2.7425

eV/atom

校正后总能量

-232.6598

原始总能量

-216.6546

电子结构

间接带隙

1.7572

直接带隙

1.9692

费米能级态密度

0.0000

总磁矩

2.0000

μB

其他信息

原型 ID

ABCD2E9_11_spg4

分解产物

V2O3 HoTaO4 Ta2Bi4O11 HoVO4 Bi

计算时间

2025-04-01 13:46:20

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: agm010939281).

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 agm010939281
data_agm010939281
_cell_length_a     5.39613
_cell_length_b     5.48512
_cell_length_c     12.79360
_cell_angle_alpha  90.00000
_cell_angle_beta   101.70851
_cell_angle_gamma  90.00000
_cell_volume       370.79142
_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 0.73891 0.97505 0.49963 1.00000
  Ho2 Ho 0.26109 0.47505 0.50037 1.00000
  Ta1 Ta 0.32240 0.02888 0.66546 1.00000
  Ta2 Ta 0.67760 0.52888 0.33454 1.00000
  V1 V 0.17076 0.02734 0.33645 1.00000
  V2 V 0.82924 0.52734 0.66355 1.00000
  Bi1 Bi 0.53082 0.93980 0.10359 1.00000
  Bi2 Bi 0.92603 0.94376 0.89544 1.00000
  Bi3 Bi 0.46918 0.43980 0.89641 1.00000
  Bi4 Bi 0.07397 0.44376 0.10456 1.00000
  O1 O 0.75995 0.21094 0.00118 1.00000
  O2 O 0.25577 0.20951 0.99983 1.00000
  O3 O 0.24005 0.71094 0.99882 1.00000
  O4 O 0.74423 0.70951 0.00017 1.00000
  O5 O 0.15126 0.06398 0.49739 1.00000
  O6 O 0.84874 0.56398 0.50261 1.00000
  O7 O 0.97735 0.34397 0.32904 1.00000
  O8 O 0.15024 0.34520 0.67065 1.00000
  O9 O 0.02265 0.84398 0.67096 1.00000
  O10 O 0.84976 0.84520 0.32935 1.00000
  O11 O 0.48550 0.24994 0.38556 1.00000
  O12 O 0.59579 0.24616 0.61296 1.00000
  O13 O 0.51450 0.74994 0.61444 1.00000
  O14 O 0.40421 0.74616 0.38704 1.00000
  O15 O 0.17772 0.02297 0.19977 1.00000
  O16 O 0.48274 0.02396 0.81168 1.00000
  O17 O 0.82228 0.52297 0.80023 1.00000
  O18 O 0.51726 0.52396 0.18832 1.00000

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