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NaSmYMoO6

Alexandria ALEX

Alex-ID: agm011111409 · 空间群: Pc (#7)

基础信息

化学式
NaSmYMoO6
Alex-ID
agm011111409
元素数
5
位点数
20
空间群
Pc (#7)
晶系
monoclinic
体积
268.81
ų
晶胞参数 a
5.8538
Å
晶胞参数 b
5.5018
Å
晶胞参数 c
9.9029
Å
α 角
57.44
°
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
NaSmYMoO6
Na
2.00 · 10.0%
Sm
2.00 · 10.0%
Y
2.00 · 10.0%
Mo
2.00 · 10.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0511
eV/atom
形成能
-3.0140
eV/atom
校正后总能量
-166.4519
eV
原始总能量
-150.9624
eV

电子结构

间接带隙
1.6279
eV
直接带隙
1.6279
eV
费米能级态密度
0.0000
总磁矩
2.0000
μB

其他信息

原型 ID

ABCDE6_48_spg7

分解产物

Sm3MoO7 Sm3MoO6 Na2MoO4 Y3MoO6 Y2O3

计算时间

2024-06-24 11:39:04.259224

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: agm011111409).

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 agm011111409
data_agm011111409
_cell_length_a     5.85380
_cell_length_b     5.50176
_cell_length_c     9.90288
_cell_angle_alpha  57.44133
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       268.81084
_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 0.74584 0.00488 0.99533 1.00000
  Na2 Na 0.25416 0.00488 0.49533 1.00000
  Sm1 Sm 0.18999 0.21688 0.75895 1.00000
  Sm2 Sm 0.81001 0.21688 0.25895 1.00000
  Y1 Y 0.69540 0.78588 0.73080 1.00000
  Y2 Y 0.30460 0.78588 0.23080 1.00000
  Mo1 Mo 0.24881 0.49941 0.00008 1.00000
  Mo2 Mo 0.75119 0.49941 0.50008 1.00000
  O1 O 0.07098 0.16328 0.04973 1.00000
  O2 O 0.58848 0.83635 0.46137 1.00000
  O3 O 0.41152 0.83635 0.96137 1.00000
  O4 O 0.92902 0.16328 0.54973 1.00000
  O5 O 0.51865 0.22303 0.10079 1.00000
  O6 O 0.03488 0.76431 0.40031 1.00000
  O7 O 0.96512 0.76431 0.90031 1.00000
  O8 O 0.48135 0.22303 0.60079 1.00000
  O9 O 0.34071 0.58087 0.78171 1.00000
  O10 O 0.83580 0.42468 0.72081 1.00000
  O11 O 0.16420 0.42468 0.22081 1.00000
  O12 O 0.65929 0.58087 0.28171 1.00000
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