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NaTb3V3CrO12

Alexandria ALEX

Alex-ID: agm010519007 · 空间群: P1 (#1)

基础信息

化学式
NaTb3V3CrO12
Alex-ID
agm010519007
元素数
5
位点数
20
空间群
P1 (#1)
晶系
triclinic
体积
227.54
ų
晶胞参数 a
5.3512
Å
晶胞参数 b
5.5769
Å
晶胞参数 c
7.6247
Å
α 角
90.17
°
β 角
89.51
°
γ 角
90.12
°

组成

元素组成(原子分数)
组成信息
化学式
NaTb3V3CrO12
Na
1.00 · 5.0%
Tb
3.00 · 15.0%
V
3.00 · 15.0%
Cr
1.00 · 5.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0191
eV/atom
形成能
-3.0346
eV/atom
校正后总能量
-172.3852
eV
原始总能量
-156.8987
eV

电子结构

间接带隙
1.1150
eV
直接带隙
1.1510
eV
费米能级态密度
-0.0170
总磁矩
7.0000
μB

其他信息

原型 ID

ABC3D3E12_21_spg1

分解产物

TbVO3 NaCrO2 TbVO4

计算时间

2024-04-08 07:30:08

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: agm010519007).

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 agm010519007
data_agm010519007
_cell_length_a     5.35123
_cell_length_b     5.57691
_cell_length_c     7.62474
_cell_angle_alpha  90.16572
_cell_angle_beta   89.50617
_cell_angle_gamma  90.12353
_cell_volume       227.53736
_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 0.49005 0.54159 0.75091 1.00000
  Tb1 Tb 0.02273 0.06451 0.75337 1.00000
  Tb2 Tb 0.51685 0.43565 0.24821 1.00000
  Tb3 Tb 0.98455 0.93933 0.24737 1.00000
  V1 V 0.49785 0.99530 0.50156 1.00000
  V2 V 0.99997 0.50377 0.50908 1.00000
  V3 V 0.49758 0.99406 0.99195 1.00000
  Cr1 Cr 0.00270 0.50209 0.99910 1.00000
  O1 O 0.60356 0.96941 0.76147 1.00000
  O2 O 0.91672 0.46929 0.74308 1.00000
  O3 O 0.40409 0.02836 0.24079 1.00000
  O4 O 0.10372 0.53168 0.25433 1.00000
  O5 O 0.79759 0.20303 0.05292 1.00000
  O6 O 0.70799 0.70478 0.43991 1.00000
  O7 O 0.18046 0.80954 0.54177 1.00000
  O8 O 0.29632 0.28746 0.95285 1.00000
  O9 O 0.18490 0.81367 0.95852 1.00000
  O10 O 0.29031 0.29073 0.54275 1.00000
  O11 O 0.79798 0.20810 0.44487 1.00000
  O12 O 0.70409 0.70766 0.06521 1.00000
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