Sr4Hf3MnO12

Alexandria ALEX

Alex-ID: agm010793862 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Sr4Hf3MnO12

Alex-ID

agm010793862

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

265.85

Å³

晶胞参数 a

5.7050

晶胞参数 b

5.7206

晶胞参数 c

8.1460

α 角

89.99

β 角

90.11

γ 角

89.95

组成

元素组成（原子分数）

组成信息

化学式

Sr4Hf3MnO12

4.00 · 20.0%

3.00 · 15.0%

1.00 · 5.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0121

eV/atom

形成能

-3.4718

eV/atom

校正后总能量

-174.7227

原始总能量

-164.6143

电子结构

间接带隙

1.2823

直接带隙

1.2853

费米能级态密度

-0.0011

总磁矩

3.0250

μB

其他信息

原型 ID

AB3C4D12_17_spg1

分解产物

SrMnO3 SrHfO3

计算时间

2024-07-11 18:01:36.825494

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: agm010793862).

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 agm010793862
data_agm010793862
_cell_length_a     5.70501
_cell_length_b     5.72059
_cell_length_c     8.14598
_cell_angle_alpha  89.98916
_cell_angle_beta   90.11322
_cell_angle_gamma  89.94911
_cell_volume       265.85185
_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 0.50899 0.50073 0.24126 1.00000
  Sr2 Sr 0.99062 0.00190 0.75846 1.00000
  Sr3 Sr 0.00938 0.99810 0.24154 1.00000
  Sr4 Sr 0.49101 0.49927 0.75874 1.00000
  Hf1 Hf 0.00000 0.50000 0.50000 1.00000
  Hf2 Hf 0.50000 0.00000 0.50000 1.00000
  Hf3 Hf 0.00000 0.50000 0.00000 1.00000
  Mn1 Mn 0.50000 0.00000 0.00000 1.00000
  O1 O 0.74216 0.24189 0.02027 1.00000
  O2 O 0.30186 0.30099 0.47693 1.00000
  O3 O 0.19872 0.80175 0.52002 1.00000
  O4 O 0.74210 0.75822 0.97634 1.00000
  O5 O 0.25784 0.75811 0.97973 1.00000
  O6 O 0.69814 0.69901 0.52307 1.00000
  O7 O 0.80128 0.19825 0.47998 1.00000
  O8 O 0.25790 0.24178 0.02366 1.00000
  O9 O 0.99061 0.54563 0.24869 1.00000
  O10 O 0.49856 0.95610 0.24078 1.00000
  O11 O 0.00939 0.45437 0.75131 1.00000
  O12 O 0.50144 0.04390 0.75922 1.00000

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