NbVAs2(HO5)2

Alexandria ALEX

Alex-ID: agm006315751 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

NbVAs2(HO5)2

Alex-ID

agm006315751

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

197.42

Å³

晶胞参数 a

5.4193

晶胞参数 b

5.4403

晶胞参数 c

7.6066

α 角

108.62

β 角

109.82

γ 角

91.87

组成

元素组成（原子分数）

组成信息

化学式

NbVAs2(HO5)2

1.00 · 6.3%

2.00 · 12.5%

10.00 · 62.5%

能量与稳定性

凸包上方能量

0.0160

eV/atom

形成能

-2.0487

eV/atom

校正后总能量

-117.3278

原始总能量

-108.6229

电子结构

间接带隙

1.5687

直接带隙

1.6693

费米能级态密度

0.0000

总磁矩

2.0000

μB

其他信息

原型 ID

ABC2D2E10_28_spg2

分解产物

As3HO6 V3As2H4O13 NbAsO5 NbVO5 H2O

计算时间

2024-12-05 06:26:44

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: agm006315751).

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

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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 agm006315751
data_agm006315751
_cell_length_a     5.41927
_cell_length_b     5.44034
_cell_length_c     7.60664
_cell_angle_alpha  108.62456
_cell_angle_beta   109.81804
_cell_angle_gamma  91.87039
_cell_volume       197.41981
_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
  Nb1 Nb 0.00000 0.50000 0.50000 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  As1 As 0.40352 0.12764 0.76436 1.00000
  As2 As 0.59648 0.87236 0.23564 1.00000
  H1 H 0.85139 0.50732 0.79351 1.00000
  H2 H 0.14861 0.49268 0.20649 1.00000
  O1 O 0.07357 0.35220 0.23929 1.00000
  O2 O 0.92643 0.64780 0.76071 1.00000
  O3 O 0.25492 0.81721 0.58752 1.00000
  O4 O 0.74508 0.18279 0.41248 1.00000
  O5 O 0.70507 0.66367 0.36467 1.00000
  O6 O 0.29493 0.33633 0.63533 1.00000
  O7 O 0.73974 0.17001 0.82978 1.00000
  O8 O 0.26026 0.82999 0.17022 1.00000
  O9 O 0.29936 0.18294 0.95748 1.00000
  O10 O 0.70064 0.81706 0.04252 1.00000

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