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Ca3YNb2V2O12

Alexandria ALEX

Alex-ID: agm010732145 · 空间群: P1 (#1)

基础信息

化学式
Ca3YNb2V2O12
Alex-ID
agm010732145
元素数
5
位点数
20
空间群
P1 (#1)
晶系
triclinic
体积
245.27
ų
晶胞参数 a
5.4799
Å
晶胞参数 b
5.7049
Å
晶胞参数 c
7.8458
Å
α 角
89.94
°
β 角
90.21
°
γ 角
90.53
°

组成

元素组成(原子分数)
组成信息
化学式
Ca3YNb2V2O12
Ca
3.00 · 15.0%
Y
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
0.0084
eV/atom
形成能
-3.1963
eV/atom
校正后总能量
-174.2709
eV
原始总能量
-162.4794
eV

电子结构

间接带隙
0.4855
eV
直接带隙
0.6342
eV
费米能级态密度
-0.1768
总磁矩
5.0001
μB

其他信息

原型 ID

AB2C2D3E12_32_spg1

分解产物

Ca2NbVO6 YNbO4 YVO3 CaNb2O4 Y2O3

计算时间

2024-04-08 00:47:29

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: agm010732145).

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 agm010732145
data_agm010732145
_cell_length_a     5.47991
_cell_length_b     5.70493
_cell_length_c     7.84580
_cell_angle_alpha  89.94142
_cell_angle_beta   90.20965
_cell_angle_gamma  90.53406
_cell_volume       245.26677
_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 0.48387 0.44561 0.24921 1.00000
  Ca2 Ca 0.01137 0.94779 0.24677 1.00000
  Ca3 Ca 0.51543 0.55381 0.75254 1.00000
  Y1 Y 0.98328 0.06595 0.75554 1.00000
  Nb1 Nb 0.00347 0.50365 0.49701 1.00000
  Nb2 Nb 0.49724 0.99696 0.00423 1.00000
  V1 V 0.00023 0.50164 0.99995 1.00000
  V2 V 0.49877 0.00052 0.50158 1.00000
  O1 O 0.70814 0.28894 0.55700 1.00000
  O2 O 0.80165 0.81408 0.94530 1.00000
  O3 O 0.31407 0.70413 0.05031 1.00000
  O4 O 0.19460 0.21026 0.44685 1.00000
  O5 O 0.30030 0.70369 0.44930 1.00000
  O6 O 0.19986 0.18859 0.04034 1.00000
  O7 O 0.69729 0.28405 0.94088 1.00000
  O8 O 0.81092 0.79624 0.56318 1.00000
  O9 O 0.59358 0.03352 0.25145 1.00000
  O10 O 0.89817 0.53588 0.25770 1.00000
  O11 O 0.38690 0.96571 0.74720 1.00000
  O12 O 0.10086 0.45896 0.74365 1.00000
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