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NaDy3MnV3O12

Alexandria ALEX

Alex-ID: agm010472289 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式
NaDy3MnV3O12
Alex-ID
agm010472289
元素数
5
位点数
20
空间群
P1 (#1)
晶系
triclinic
体积
230.11
ų
晶胞参数 a
5.3407
Å
晶胞参数 b
5.6486
Å
晶胞参数 c
7.6287
Å
α 角
89.50
°
β 角
89.68
°
γ 角
89.41
°

组成

元素组成（原子分数）
组成信息
化学式
NaDy3MnV3O12
Na
1.00 · 5.0%
Dy
3.00 · 15.0%
Mn
1.00 · 5.0%
V
3.00 · 15.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0280
eV/atom
形成能
-3.0036
eV/atom
校正后总能量
-171.2256
eV
原始总能量
-156.0713
eV

电子结构

间接带隙
0.7622
eV
直接带隙
0.8661
eV
费米能级态密度
-0.0724
总磁矩
8.0000
μB

其他信息

原型 ID

ABC3D3E12_21_spg1

分解产物

Na3DyV2O8 MnV2O4 MnO DyVO4 Dy2O3

计算时间

2024-04-08 07:22:07

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: agm010472289).

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 agm010472289
data_agm010472289
_cell_length_a     5.34069
_cell_length_b     5.64863
_cell_length_c     7.62865
_cell_angle_alpha  89.50170
_cell_angle_beta   89.68322
_cell_angle_gamma  89.40897
_cell_volume       230.11360
_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 0.48799 0.54573 0.74987 1.00000
  Dy1 Dy 0.02168 0.06707 0.75415 1.00000
  Dy2 Dy 0.52467 0.43050 0.24976 1.00000
  Dy3 Dy 0.98197 0.93568 0.24634 1.00000
  Mn1 Mn 0.00543 0.50442 0.99388 1.00000
  V1 V 0.49577 0.99644 0.50820 1.00000
  V2 V 0.00122 0.50509 0.50462 1.00000
  V3 V 0.49544 0.99513 0.99914 1.00000
  O1 O 0.60817 0.96357 0.73994 1.00000
  O2 O 0.91026 0.46068 0.73044 1.00000
  O3 O 0.39522 0.03501 0.25784 1.00000
  O4 O 0.11521 0.53451 0.26543 1.00000
  O5 O 0.79516 0.19238 0.05553 1.00000
  O6 O 0.70320 0.70723 0.43371 1.00000
  O7 O 0.18323 0.81517 0.54762 1.00000
  O8 O 0.31967 0.27511 0.94995 1.00000
  O9 O 0.18085 0.82889 0.95987 1.00000
  O10 O 0.29935 0.28377 0.54826 1.00000
  O11 O 0.79585 0.20396 0.43934 1.00000
  O12 O 0.67962 0.71967 0.06611 1.00000
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