导航

HEAS Data Platform · 材料科学计算数据库

SrHo3MnPdO8

Alexandria ALEX

Alex-ID: agm010996604 · 空间群: Amm2 (#38)

Alexandria Database API

基础信息

化学式
SrHo3MnPdO8
Alex-ID
agm010996604
元素数
5
位点数
14
空间群
Amm2 (#38)
晶系
orthorhombic
体积
186.92
ų
晶胞参数 a
6.7766
Å
晶胞参数 b
6.7766
Å
晶胞参数 c
5.5625
Å
α 角
90.00
°
β 角
90.00
°
γ 角
132.97
°

组成

元素组成（原子分数）
组成信息
化学式
SrHo3MnPdO8
Sr
1.00 · 7.1%
Ho
3.00 · 21.4%
Mn
1.00 · 7.1%
Pd
1.00 · 7.1%
O
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.3690
eV/atom
形成能
-2.7540
eV/atom
校正后总能量
-108.0096
eV
原始总能量
-100.7105
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0672
eV
费米能级态密度
3.7363
总磁矩
5.0749
μB

其他信息

原型 ID

ABCD3E8_2_spg38

分解产物

Sr7Mn4O15 SrPd3O4 HoMnO3 Ho2O3 Pd

计算时间

2024-06-24 11:35:54.322799

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: agm010996604).

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 agm010996604
data_agm010996604
_cell_length_a     6.77659
_cell_length_b     6.77659
_cell_length_c     5.56249
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  132.96519
_cell_volume       186.92381
_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 0.14375 0.85625 0.50000 1.00000
  Ho1 Ho 0.64215 0.35785 0.00000 1.00000
  Ho2 Ho 0.36096 0.63904 0.00000 1.00000
  Ho3 Ho 0.86407 0.13593 0.50000 1.00000
  Mn1 Mn 0.00353 0.99647 0.00000 1.00000
  Pd1 Pd 0.50352 0.49648 0.50000 1.00000
  O1 O 0.81253 0.18747 0.00000 1.00000
  O2 O 0.32523 0.67477 0.50000 1.00000
  O3 O 0.69619 0.30381 0.50000 1.00000
  O4 O 0.18375 0.81625 0.00000 1.00000
  O5 O 0.24572 0.26355 0.76571 1.00000
  O6 O 0.73645 0.75428 0.23429 1.00000
  O7 O 0.73645 0.75428 0.76571 1.00000
  O8 O 0.24572 0.26355 0.23429 1.00000
获取直接链接