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Ca3TbV4O12

Alexandria ALEX

Alex-ID: agm010780902 · 空间群: P1 (#1)

基础信息

化学式
Ca3TbV4O12
Alex-ID
agm010780902
元素数
4
位点数
20
空间群
P1 (#1)
晶系
triclinic
体积
227.85
ų
晶胞参数 a
5.3890
Å
晶胞参数 b
5.5687
Å
晶胞参数 c
7.5927
Å
α 角
89.96
°
β 角
90.20
°
γ 角
90.22
°

组成

元素组成(原子分数)
组成信息
化学式
Ca3TbV4O12
Ca
3.00 · 15.0%
Tb
1.00 · 5.0%
V
4.00 · 20.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0087
eV/atom
形成能
-3.0250
eV/atom
校正后总能量
-167.1106
eV
原始总能量
-151.9551
eV

电子结构

间接带隙
0.8503
eV
直接带隙
0.8821
eV
费米能级态密度
-0.0444
总磁矩
5.0000
μB

其他信息

原型 ID

AB3C4D12_7_spg6

分解产物

TbVO3 CaVO3

计算时间

2024-05-04 16:22:58.066265

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: agm010780902).

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 agm010780902
data_agm010780902
_cell_length_a     5.38903
_cell_length_b     5.56868
_cell_length_c     7.59268
_cell_angle_alpha  89.95611
_cell_angle_beta   90.19960
_cell_angle_gamma  90.21994
_cell_volume       227.85160
_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
  Ca1 Ca 0.48474 0.44754 0.25045 1.00000
  Ca2 Ca 0.01072 0.95303 0.25064 1.00000
  Ca3 Ca 0.51419 0.55133 0.74687 1.00000
  Tb1 Tb 0.98774 0.06058 0.74879 1.00000
  V1 V 0.00277 0.50271 0.49614 1.00000
  V2 V 0.49882 0.99991 0.00080 1.00000
  V3 V 0.00242 0.50397 0.99962 1.00000
  V4 V 0.50009 0.99863 0.49805 1.00000
  O1 O 0.71117 0.28679 0.55293 1.00000
  O2 O 0.79902 0.80047 0.95075 1.00000
  O3 O 0.28019 0.69474 0.04232 1.00000
  O4 O 0.19949 0.20093 0.46161 1.00000
  O5 O 0.29953 0.70083 0.45569 1.00000
  O6 O 0.19983 0.20245 0.03818 1.00000
  O7 O 0.72304 0.30143 0.95352 1.00000
  O8 O 0.80182 0.79979 0.55007 1.00000
  O9 O 0.57985 0.02269 0.25812 1.00000
  O10 O 0.91233 0.52279 0.25843 1.00000
  O11 O 0.40596 0.97537 0.74347 1.00000
  O12 O 0.08629 0.47400 0.74355 1.00000
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