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KSr3MnNb3O12

Alexandria ALEX

Alex-ID: agm010519145 · 空间群: P1 (#1)

基础信息

化学式
KSr3MnNb3O12
Alex-ID
agm010519145
元素数
5
位点数
20
空间群
P1 (#1)
晶系
triclinic
体积
276.74
ų
晶胞参数 a
5.7717
Å
晶胞参数 b
5.8273
Å
晶胞参数 c
8.2282
Å
α 角
90.16
°
β 角
89.99
°
γ 角
89.83
°

组成

元素组成(原子分数)
组成信息
化学式
KSr3MnNb3O12
K
1.00 · 5.0%
Sr
3.00 · 15.0%
Mn
1.00 · 5.0%
Nb
3.00 · 15.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0096
eV/atom
形成能
-3.0633
eV/atom
校正后总能量
-166.3133
eV
原始总能量
-156.2049
eV

电子结构

间接带隙
0.9789
eV
直接带隙
1.4507
eV
费米能级态密度
-0.0104
总磁矩
5.0000
μB

其他信息

原型 ID

ABC3D3E12_21_spg1

分解产物

KSrNbO4 MnO Sr2Nb2O7

计算时间

2024-04-08 03:39:43

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: agm010519145).

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 agm010519145
data_agm010519145
_cell_length_a     5.77171
_cell_length_b     5.82728
_cell_length_c     8.22823
_cell_angle_alpha  90.15756
_cell_angle_beta   89.98959
_cell_angle_gamma  89.82632
_cell_volume       276.74089
_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
  K1 K 0.49492 0.50748 0.75760 1.00000
  Sr1 Sr 0.00712 0.03953 0.75577 1.00000
  Sr2 Sr 0.49189 0.50636 0.21435 1.00000
  Sr3 Sr 0.00549 0.02063 0.22249 1.00000
  Mn1 Mn 0.99790 0.50527 0.99690 1.00000
  Nb1 Nb 0.50070 0.02027 0.49142 1.00000
  Nb2 Nb 0.99285 0.52868 0.50071 1.00000
  Nb3 Nb 0.50501 0.99729 0.98445 1.00000
  O1 O 0.54947 0.98350 0.74770 1.00000
  O2 O 0.96750 0.47445 0.73314 1.00000
  O3 O 0.45681 0.00610 0.26113 1.00000
  O4 O 0.05460 0.46598 0.27244 1.00000
  O5 O 0.73469 0.24189 0.03034 1.00000
  O6 O 0.71452 0.71002 0.46904 1.00000
  O7 O 0.21036 0.78080 0.52101 1.00000
  O8 O 0.25074 0.22688 0.98748 1.00000
  O9 O 0.26227 0.75928 0.00280 1.00000
  O10 O 0.27805 0.25598 0.52715 1.00000
  O11 O 0.77803 0.20179 0.48349 1.00000
  O12 O 0.74711 0.76784 0.04058 1.00000
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