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Sr3UNb2V2O12

Alexandria ALEX

Alex-ID: agm010717481 · 空间群: P1 (#1)

基础信息

化学式
Sr3UNb2V2O12
Alex-ID
agm010717481
元素数
5
位点数
20
空间群
P1 (#1)
晶系
triclinic
体积
263.69
ų
晶胞参数 a
5.6414
Å
晶胞参数 b
5.7997
Å
晶胞参数 c
8.0596
Å
α 角
89.76
°
β 角
89.91
°
γ 角
89.74
°

组成

元素组成(原子分数)
组成信息
化学式
Sr3UNb2V2O12
Sr
3.00 · 15.0%
U
1.00 · 5.0%
Nb
2.00 · 10.0%
V
2.00 · 10.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0557
eV/atom
形成能
-3.0987
eV/atom
校正后总能量
-176.2055
eV
原始总能量
-164.4141
eV

电子结构

间接带隙
0.0215
eV
直接带隙
0.0376
eV
费米能级态密度
8.1618
总磁矩
8.0012
μB

其他信息

原型 ID

AB2C2D3E12_32_spg1

分解产物

SrNb2O4 Sr2NbVO6 UO2 V2O3 V

计算时间

2024-05-04 19:54:39.991846

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: agm010717481).

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 agm010717481
data_agm010717481
_cell_length_a     5.64144
_cell_length_b     5.79969
_cell_length_c     8.05964
_cell_angle_alpha  89.76019
_cell_angle_beta   89.90548
_cell_angle_gamma  89.73928
_cell_volume       263.69469
_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
  Sr1 Sr 0.48846 0.54452 0.74915 1.00000
  Sr2 Sr 0.00920 0.03582 0.75061 1.00000
  Sr3 Sr 0.50860 0.45483 0.24964 1.00000
  U1 U 0.98831 0.92971 0.25301 1.00000
  Nb1 Nb 0.00575 0.49597 0.50459 1.00000
  Nb2 Nb 0.49528 0.00380 0.99639 1.00000
  V1 V 0.00031 0.49831 0.00270 1.00000
  V2 V 0.49943 0.00170 0.49603 1.00000
  O1 O 0.72358 0.71155 0.44965 1.00000
  O2 O 0.79510 0.18859 0.06057 1.00000
  O3 O 0.30445 0.28698 0.96105 1.00000
  O4 O 0.19683 0.78795 0.53031 1.00000
  O5 O 0.28988 0.30191 0.53368 1.00000
  O6 O 0.21359 0.79765 0.96873 1.00000
  O7 O 0.71249 0.72988 0.05574 1.00000
  O8 O 0.81809 0.20212 0.43945 1.00000
  O9 O 0.57134 0.98372 0.75806 1.00000
  O10 O 0.92385 0.47725 0.74203 1.00000
  O11 O 0.37692 0.02020 0.24528 1.00000
  O12 O 0.07855 0.54754 0.25332 1.00000
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