ThNbVBi2O9

Alexandria ALEX

Alex-ID: agm010943674 · 空间群: P2_1 (#4)

Alexandria Database API

基础信息

化学式

ThNbVBi2O9

Alex-ID

agm010943674

元素数

位点数

空间群

P2_1 (#4)

晶系

monoclinic

体积

400.21

Å³

晶胞参数 a

5.5209

晶胞参数 b

5.5943

晶胞参数 c

13.1949

α 角

90.00

β 角

100.88

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

ThNbVBi2O9

2.00 · 7.1%

4.00 · 14.3%

18.00 · 64.3%

能量与稳定性

凸包上方能量

0.0333

eV/atom

形成能

-2.7321

eV/atom

校正后总能量

-234.4930

原始总能量

-218.4878

电子结构

间接带隙

1.4811

直接带隙

1.6228

费米能级态密度

-0.0002

总磁矩

4.0000

μB

其他信息

原型 ID

ABCD2E9_11_spg4

分解产物

Nb2Bi4O11 V2O3 ThO2

计算时间

2025-02-21 21:44:04

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: agm010943674).

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 agm010943674
data_agm010943674
_cell_length_a     5.52092
_cell_length_b     5.59425
_cell_length_c     13.19490
_cell_angle_alpha  90.00000
_cell_angle_beta   100.87905
_cell_angle_gamma  90.00000
_cell_volume       400.20573
_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
  Th1 Th 0.74331 0.98903 0.49879 1.00000
  Th2 Th 0.25669 0.48903 0.50121 1.00000
  Nb1 Nb 0.32596 0.03401 0.67467 1.00000
  Nb2 Nb 0.67404 0.53401 0.32533 1.00000
  V1 V 0.17075 0.03357 0.33339 1.00000
  V2 V 0.82925 0.53357 0.66661 1.00000
  Bi1 Bi 0.50835 0.93995 0.09671 1.00000
  Bi2 Bi 0.92943 0.90277 0.89756 1.00000
  Bi3 Bi 0.49165 0.43995 0.90329 1.00000
  Bi4 Bi 0.07057 0.40277 0.10244 1.00000
  O1 O 0.75951 0.20315 0.00277 1.00000
  O2 O 0.26412 0.20491 0.99992 1.00000
  O3 O 0.24049 0.70315 0.99723 1.00000
  O4 O 0.73588 0.70491 0.00008 1.00000
  O5 O 0.15676 0.06166 0.49515 1.00000
  O6 O 0.84324 0.56166 0.50485 1.00000
  O7 O 0.96736 0.34679 0.33293 1.00000
  O8 O 0.14083 0.33936 0.66598 1.00000
  O9 O 0.03264 0.84679 0.66707 1.00000
  O10 O 0.85917 0.83936 0.33402 1.00000
  O11 O 0.48044 0.26074 0.38603 1.00000
  O12 O 0.57967 0.24787 0.61219 1.00000
  O13 O 0.51956 0.76074 0.61397 1.00000
  O14 O 0.42033 0.74787 0.38781 1.00000
  O15 O 0.18656 0.04810 0.19124 1.00000
  O16 O 0.47815 0.01940 0.81092 1.00000
  O17 O 0.81344 0.54810 0.80876 1.00000
  O18 O 0.52185 0.51940 0.18908 1.00000

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