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RbNdVO4

Alexandria ALEX

Alex-ID: agm005050293 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式
RbNdVO4
Alex-ID
agm005050293
元素数
4
位点数
14
空间群
P2_1/m (#11)
晶系
monoclinic
体积
272.91
ų
晶胞参数 a
6.1261
Å
晶胞参数 b
6.0446
Å
晶胞参数 c
7.7054
Å
α 角
90.00
°
β 角
106.96
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
RbNdVO4
Rb
2.00 · 14.3%
Nd
2.00 · 14.3%
V
2.00 · 14.3%
O
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.1288
eV/atom
形成能
-2.7997
eV/atom
校正后总能量
-108.5784
eV
原始总能量
-99.5961
eV

电子结构

间接带隙
1.6010
eV
直接带隙
1.6194
eV
费米能级态密度
0.0000
总磁矩
2.0000
μB

其他信息

原型 ID

ABCD4_696_spg11

分解产物

Rb3NdV2O8 NdVO3 Rb3VO4 Nd2O3

计算时间

2022-07-16 10:03:49.446007

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: agm005050293).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm005050293
data_agm005050293
_cell_length_a     6.12609
_cell_length_b     6.04459
_cell_length_c     7.70544
_cell_angle_alpha  90.00000
_cell_angle_beta   106.96443
_cell_angle_gamma  90.00000
_cell_volume       272.91439
_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
  Rb1 Rb 0.71219 0.75000 0.93443 1.00000
  Rb2 Rb 0.28781 0.25000 0.06557 1.00000
  Nd1 Nd 0.81075 0.75000 0.45512 1.00000
  Nd2 Nd 0.18925 0.25000 0.54488 1.00000
  V1 V 0.27768 0.75000 0.34561 1.00000
  V2 V 0.72232 0.25000 0.65439 1.00000
  O1 O 0.94530 0.47374 0.67266 1.00000
  O2 O 0.05470 0.97374 0.32734 1.00000
  O3 O 0.05470 0.52626 0.32734 1.00000
  O4 O 0.94530 0.02626 0.67266 1.00000
  O5 O 0.45327 0.75000 0.19764 1.00000
  O6 O 0.54673 0.25000 0.80236 1.00000
  O7 O 0.46049 0.75000 0.56731 1.00000
  O8 O 0.53951 0.25000 0.43269 1.00000
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