Sr2GdMoO6

Alexandria ALEX

Alex-ID: agm005244995 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

Sr2GdMoO6

Alex-ID

agm005244995

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

292.88

Å³

晶胞参数 a

5.8478

晶胞参数 b

5.9639

晶胞参数 c

10.1864

α 角

90.00

β 角

124.47

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Sr2GdMoO6

4.00 · 20.0%

2.00 · 10.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-3.0944

eV/atom

校正后总能量

-177.9692

原始总能量

-162.4797

电子结构

间接带隙

1.1254

直接带隙

1.3737

费米能级态密度

-0.0029

总磁矩

16.0000

μB

其他信息

原型 ID

ABC2D6_3_spg59

分解产物

Sr2GdMoO6

计算时间

2024-10-09 23:54:35

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: agm005244995).

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 agm005244995
data_agm005244995
_cell_length_a     5.84785
_cell_length_b     5.96394
_cell_length_c     10.18639
_cell_angle_alpha  90.00000
_cell_angle_beta   124.47095
_cell_angle_gamma  90.00000
_cell_volume       292.88349
_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 0.24225 0.45819 0.74840 1.00000
  Sr2 Sr 0.24225 0.04181 0.24840 1.00000
  Sr3 Sr 0.75775 0.54181 0.25160 1.00000
  Sr4 Sr 0.75775 0.95819 0.75160 1.00000
  Gd1 Gd 0.50000 0.50000 0.50000 1.00000
  Gd2 Gd 0.50000 0.00000 0.00000 1.00000
  Mo1 Mo 0.00000 0.00000 0.50000 1.00000
  Mo2 Mo 0.00000 0.50000 0.00000 1.00000
  O1 O 0.76862 0.18555 0.53959 1.00000
  O2 O 0.76862 0.31445 0.03959 1.00000
  O3 O 0.23138 0.81445 0.46041 1.00000
  O4 O 0.23138 0.68555 0.96041 1.00000
  O5 O 0.14342 0.21883 0.95315 1.00000
  O6 O 0.14342 0.28117 0.45315 1.00000
  O7 O 0.85658 0.78117 0.04685 1.00000
  O8 O 0.85658 0.71883 0.54685 1.00000
  O9 O 0.31858 0.02874 0.73528 1.00000
  O10 O 0.31858 0.47126 0.23528 1.00000
  O11 O 0.68142 0.97126 0.26472 1.00000
  O12 O 0.68142 0.52874 0.76472 1.00000

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