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Ca3NdV4O12

Alexandria ALEX

Alex-ID: agm010858703 · 空间群: P1 (#1)

基础信息

化学式
Ca3NdV4O12
Alex-ID
agm010858703
元素数
4
位点数
20
空间群
P1 (#1)
晶系
triclinic
体积
230.68
ų
晶胞参数 a
5.4217
Å
晶胞参数 b
5.5187
Å
晶胞参数 c
7.7102
Å
α 角
89.78
°
β 角
89.93
°
γ 角
89.31
°

组成

元素组成(原子分数)
组成信息
化学式
Ca3NdV4O12
Ca
3.00 · 15.0%
Nd
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
0.0096
eV/atom
形成能
-3.0064
eV/atom
校正后总能量
-166.8799
eV
原始总能量
-151.7244
eV

电子结构

间接带隙
0.8721
eV
直接带隙
0.9371
eV
费米能级态密度
-0.0542
总磁矩
5.0000
μB

其他信息

原型 ID

AB3C4D12_7_spg6

分解产物

CaVO3 NdVO3

计算时间

2024-04-07 22:53:31

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: agm010858703).

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 agm010858703
data_agm010858703
_cell_length_a     5.42173
_cell_length_b     5.51866
_cell_length_c     7.71021
_cell_angle_alpha  89.77938
_cell_angle_beta   89.92697
_cell_angle_gamma  89.31049
_cell_volume       230.67595
_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 0.48991 0.54548 0.75006 1.00000
  Ca2 Ca 0.00903 0.03901 0.75059 1.00000
  Ca3 Ca 0.51000 0.45603 0.25056 1.00000
  Nd1 Nd 0.98807 0.95801 0.25012 1.00000
  V1 V 0.99887 0.49984 0.50454 1.00000
  V2 V 0.49714 0.00115 0.99607 1.00000
  V3 V 0.00039 0.49823 0.99766 1.00000
  V4 V 0.49697 0.00291 0.50439 1.00000
  O1 O 0.70613 0.71866 0.45420 1.00000
  O2 O 0.79191 0.21018 0.03930 1.00000
  O3 O 0.30130 0.27886 0.95475 1.00000
  O4 O 0.20646 0.79237 0.53926 1.00000
  O5 O 0.29936 0.28478 0.54235 1.00000
  O6 O 0.20653 0.79020 0.96134 1.00000
  O7 O 0.70321 0.72287 0.04783 1.00000
  O8 O 0.79023 0.21136 0.45841 1.00000
  O9 O 0.58742 0.96991 0.74786 1.00000
  O10 O 0.92493 0.48086 0.73965 1.00000
  O11 O 0.41646 0.02516 0.25152 1.00000
  O12 O 0.07569 0.51415 0.25955 1.00000
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