Sr4MgMn2(GaO5)2

Alexandria ALEX

Alex-ID: agm005259846 · 空间群: Fmm2 (#42)

Alexandria Database API

基础信息

化学式

Sr4MgMn2(GaO5)2

Alex-ID

agm005259846

元素数

位点数

空间群

Fmm2 (#42)

晶系

orthorhombic

体积

280.84

Å³

晶胞参数 a

5.8321

晶胞参数 b

5.8334

晶胞参数 c

9.2391

α 角

71.37

β 角

71.39

γ 角

89.34

组成

元素组成（原子分数）

组成信息

化学式

Sr4MgMn2(GaO5)2

4.00 · 21.1%

1.00 · 5.3%

2.00 · 10.5%

10.00 · 52.6%

能量与稳定性

凸包上方能量

0.0840

eV/atom

形成能

-2.6073

eV/atom

校正后总能量

-131.8712

原始总能量

-121.4866

电子结构

间接带隙

0.0000

直接带隙

0.0266

费米能级态密度

1.5170

总磁矩

9.6820

μB

其他信息

原型 ID

AB2C2D4E10_53_spg12

分解产物

SrMnO2 Sr3Ga4O9 MgO SrO

计算时间

2024-10-14 12:45:53

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: agm005259846).

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 agm005259846
data_agm005259846
_cell_length_a     5.83207
_cell_length_b     5.83344
_cell_length_c     9.23908
_cell_angle_alpha  71.37165
_cell_angle_beta   71.38714
_cell_angle_gamma  89.34275
_cell_volume       280.84041
_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 0.08872 0.58820 0.79215 1.00000
  Sr2 Sr 0.91528 0.41431 0.18820 1.00000
  Sr3 Sr 0.59743 0.09655 0.82385 1.00000
  Sr4 Sr 0.37485 0.87442 0.21993 1.00000
  Mg1 Mg 0.94641 0.44725 0.50589 1.00000
  Mn1 Mn 0.49449 0.49387 0.00587 1.00000
  Mn2 Mn 0.99412 0.99341 0.00663 1.00000
  Ga1 Ga 0.68718 0.84263 0.50601 1.00000
  Ga2 Ga 0.34192 0.18783 0.50596 1.00000
  O1 O 0.24383 0.24307 0.00599 1.00000
  O2 O 0.25721 0.75670 0.97378 1.00000
  O3 O 0.72503 0.22445 0.03836 1.00000
  O4 O 0.74371 0.74307 0.00616 1.00000
  O5 O 0.72938 0.59265 0.67808 1.00000
  O6 O 0.26389 0.40195 0.33390 1.00000
  O7 O 0.09191 0.23019 0.67784 1.00000
  O8 O 0.90140 0.76484 0.33383 1.00000
  O9 O 0.35860 0.85928 0.50597 1.00000
  O10 O 0.68511 0.18582 0.50590 1.00000

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