NaYMnWO6

Alexandria ALEX

Alex-ID: agm005249694 · 空间群: P2_1 (#4)

Alexandria Database API

基础信息

化学式

NaYMnWO6

Alex-ID

agm005249694

元素数

位点数

空间群

P2_1 (#4)

晶系

monoclinic

体积

248.59

Å³

晶胞参数 a

5.6736

晶胞参数 b

5.4771

晶胞参数 c

7.9998

α 角

89.91

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

NaYMnWO6

2.00 · 10.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.6752

eV/atom

校正后总能量

-172.8124

原始总能量

-152.3212

电子结构

间接带隙

2.7520

直接带隙

2.7695

费米能级态密度

0.0000

总磁矩

10.0000

μB

其他信息

原型 ID

ABCDE6_4_spg7

分解产物

NaYMnWO6

计算时间

2023-05-08 12:00:15.816179

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: agm005249694).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005249694
data_agm005249694
_cell_length_a     5.67356
_cell_length_b     5.47714
_cell_length_c     7.99982
_cell_angle_alpha  89.91364
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       248.59304
_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 0.26122 0.74681 0.00078 1.00000
  Na2 Na 0.76122 0.25319 0.99922 1.00000
  Y1 Y 0.16395 0.73395 0.50186 1.00000
  Y2 Y 0.66395 0.26605 0.49814 1.00000
  Mn1 Mn 0.22065 0.24798 0.24116 1.00000
  Mn2 Mn 0.72065 0.75202 0.75884 1.00000
  W1 W 0.23055 0.23671 0.75538 1.00000
  W2 W 0.73055 0.76329 0.24462 1.00000
  O1 O 0.95442 0.43055 0.67723 1.00000
  O2 O 0.45442 0.56945 0.32277 1.00000
  O3 O 0.92121 0.46954 0.32048 1.00000
  O4 O 0.42121 0.53046 0.67952 1.00000
  O5 O 0.56550 0.06363 0.22585 1.00000
  O6 O 0.06550 0.93637 0.77415 1.00000
  O7 O 0.53575 0.09018 0.78345 1.00000
  O8 O 0.03575 0.90982 0.21655 1.00000
  O9 O 0.27305 0.13495 0.50621 1.00000
  O10 O 0.77305 0.86505 0.49379 1.00000
  O11 O 0.19029 0.32874 0.97904 1.00000
  O12 O 0.69029 0.67126 0.02096 1.00000

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