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NaDy3V3CrO12

Alexandria ALEX

Alex-ID: agm010459601 · 空间群: P1 (#1)

基础信息

化学式
NaDy3V3CrO12
Alex-ID
agm010459601
元素数
5
位点数
20
空间群
P1 (#1)
晶系
triclinic
体积
226.12
ų
晶胞参数 a
5.3323
Å
晶胞参数 b
5.5718
Å
晶胞参数 c
7.6112
Å
α 角
90.16
°
β 角
89.49
°
γ 角
90.11
°

组成

元素组成(原子分数)
组成信息
化学式
NaDy3V3CrO12
Na
1.00 · 5.0%
Dy
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
0.0183
eV/atom
形成能
-3.0392
eV/atom
校正后总能量
-172.3929
eV
原始总能量
-156.9064
eV

电子结构

间接带隙
1.1034
eV
直接带隙
1.1392
eV
费米能级态密度
-0.0158
总磁矩
7.0000
μB

其他信息

原型 ID

ABC3D3E12_21_spg1

分解产物

DyVO3 NaCrO2 DyVO4

计算时间

2024-04-08 07:32:04

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: agm010459601).

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 agm010459601
data_agm010459601
_cell_length_a     5.33228
_cell_length_b     5.57178
_cell_length_c     7.61124
_cell_angle_alpha  90.15717
_cell_angle_beta   89.48597
_cell_angle_gamma  90.11109
_cell_volume       226.12167
_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 0.48984 0.54302 0.75065 1.00000
  Dy1 Dy 0.02373 0.06600 0.75355 1.00000
  Dy2 Dy 0.51751 0.43389 0.24835 1.00000
  Dy3 Dy 0.98362 0.93762 0.24726 1.00000
  V1 V 0.49768 0.99515 0.50141 1.00000
  V2 V 1.00000 0.50370 0.50903 1.00000
  V3 V 0.49750 0.99407 0.99192 1.00000
  Cr1 Cr 0.00287 0.50211 0.99929 1.00000
  O1 O 0.60690 0.96879 0.76140 1.00000
  O2 O 0.91544 0.46708 0.74328 1.00000
  O3 O 0.40071 0.03015 0.24093 1.00000
  O4 O 0.10705 0.53412 0.25421 1.00000
  O5 O 0.79846 0.20223 0.05455 1.00000
  O6 O 0.70669 0.70321 0.43873 1.00000
  O7 O 0.17840 0.81089 0.54316 1.00000
  O8 O 0.29727 0.28773 0.95186 1.00000
  O9 O 0.18338 0.81489 0.95739 1.00000
  O10 O 0.29123 0.29138 0.54345 1.00000
  O11 O 0.79913 0.20730 0.44302 1.00000
  O12 O 0.70259 0.70667 0.06657 1.00000
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