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Na3UTi2V2O12

Alexandria ALEX

Alex-ID: agm010742963 · 空间群: C2 (#5)

基础信息

化学式
Na3UTi2V2O12
Alex-ID
agm010742963
元素数
5
位点数
20
空间群
C2 (#5)
晶系
monoclinic
体积
227.16
ų
晶胞参数 a
5.4075
Å
晶胞参数 b
5.4075
Å
晶胞参数 c
7.7694
Å
α 角
89.98
°
β 角
89.98
°
γ 角
89.16
°

组成

元素组成(原子分数)
组成信息
化学式
Na3UTi2V2O12
Na
3.00 · 15.0%
U
1.00 · 5.0%
Ti
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
0.0825
eV/atom
形成能
-2.8821
eV/atom
校正后总能量
-166.4121
eV
原始总能量
-154.6206
eV

电子结构

间接带隙
0.0445
eV
直接带隙
0.1057
eV
费米能级态密度
4.8266
总磁矩
3.0011
μB

其他信息

原型 ID

AB2C2D3E12_32_spg1

分解产物

Na2U2O7 NaV2O4 Na2UO4 Na2Ti6O13

计算时间

2024-05-10 07:48:05.264757

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: agm010742963).

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 agm010742963
data_agm010742963
_cell_length_a     5.40751
_cell_length_b     5.40751
_cell_length_c     7.76938
_cell_angle_alpha  89.97627
_cell_angle_beta   89.97627
_cell_angle_gamma  89.15752
_cell_volume       227.16145
_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
  Na1 Na 0.01143 0.98857 0.50000 1.00000
  Na2 Na 0.48785 0.51215 0.50000 1.00000
  Na3 Na 0.47286 0.52714 0.00000 1.00000
  U1 U 0.97518 0.02482 0.00000 1.00000
  Ti1 Ti 0.49480 0.02056 0.26549 1.00000
  Ti2 Ti 0.97944 0.50520 0.73451 1.00000
  V1 V 0.98813 0.50318 0.25136 1.00000
  V2 V 0.49682 0.01187 0.74864 1.00000
  O1 O 0.71982 0.69393 0.24028 1.00000
  O2 O 0.69835 0.69838 0.75667 1.00000
  O3 O 0.30162 0.30165 0.24333 1.00000
  O4 O 0.30607 0.28018 0.75972 1.00000
  O5 O 0.46498 0.96794 0.49738 1.00000
  O6 O 0.98158 0.42295 0.99935 1.00000
  O7 O 0.57705 0.01842 0.00065 1.00000
  O8 O 0.03206 0.53502 0.50262 1.00000
  O9 O 0.81682 0.18316 0.26563 1.00000
  O10 O 0.19371 0.81540 0.18979 1.00000
  O11 O 0.81684 0.18318 0.73437 1.00000
  O12 O 0.18460 0.80629 0.81021 1.00000
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