导航

HEAS Data Platform · 材料科学计算数据库

Sr3HoMn2Nb2O12

Alexandria ALEX

Alex-ID: agm010712401 · 空间群: P1 (#1)

基础信息

化学式
Sr3HoMn2Nb2O12
Alex-ID
agm010712401
元素数
5
位点数
20
空间群
P1 (#1)
晶系
triclinic
体积
261.31
ų
晶胞参数 a
5.6620
Å
晶胞参数 b
5.8109
Å
晶胞参数 c
7.9490
Å
α 角
90.12
°
β 角
89.96
°
γ 角
87.63
°

组成

元素组成(原子分数)
组成信息
化学式
Sr3HoMn2Nb2O12
Sr
3.00 · 15.0%
Ho
1.00 · 5.0%
Mn
2.00 · 10.0%
Nb
2.00 · 10.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0267
eV/atom
形成能
-3.0869
eV/atom
校正后总能量
-169.3613
eV
原始总能量
-157.5721
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1733
eV
费米能级态密度
3.0454
总磁矩
9.0000
μB

其他信息

原型 ID

AB2C2D3E12_32_spg1

分解产物

Sr2MnNbO6 HoMnO3 Sr2HoNbO6 Sr2Nb2O7 MnO

计算时间

2024-04-08 04:13:54

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: agm010712401).

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 agm010712401
data_agm010712401
_cell_length_a     5.66199
_cell_length_b     5.81095
_cell_length_c     7.94902
_cell_angle_alpha  90.12120
_cell_angle_beta   89.95925
_cell_angle_gamma  87.62584
_cell_volume       261.30969
_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
  Sr1 Sr 0.48665 0.54758 0.75010 1.00000
  Sr2 Sr 0.00209 0.03204 0.74926 1.00000
  Sr3 Sr 0.50972 0.46189 0.25176 1.00000
  Ho1 Ho 0.99263 0.93411 0.24902 1.00000
  Mn1 Mn 0.99978 0.49664 0.00240 1.00000
  Mn2 Mn 0.49665 0.00186 0.49631 1.00000
  Nb1 Nb 0.00405 0.49477 0.50044 1.00000
  Nb2 Nb 0.49438 0.00443 0.00213 1.00000
  O1 O 0.72347 0.71409 0.45419 1.00000
  O2 O 0.78831 0.17841 0.06227 1.00000
  O3 O 0.29590 0.29386 0.96285 1.00000
  O4 O 0.19246 0.77924 0.52928 1.00000
  O5 O 0.29833 0.30616 0.53433 1.00000
  O6 O 0.22068 0.80275 0.96965 1.00000
  O7 O 0.71893 0.71945 0.04723 1.00000
  O8 O 0.83027 0.20748 0.43963 1.00000
  O9 O 0.56622 0.98686 0.75828 1.00000
  O10 O 0.92573 0.47606 0.74790 1.00000
  O11 O 0.37965 0.02016 0.24593 1.00000
  O12 O 0.07411 0.54216 0.24705 1.00000
获取直接链接