Sr6Mg3H

Alexandria ALEX

Alex-ID: agm006501352 · 空间群: Cmc2_1 (#36)

Alexandria Database API

基础信息

化学式

Sr6Mg3H

Alex-ID

agm006501352

元素数

位点数

空间群

Cmc2_1 (#36)

晶系

orthorhombic

体积

777.90

Å³

晶胞参数 a

10.6846

晶胞参数 b

10.6846

晶胞参数 c

6.8749

α 角

90.00

β 角

90.00

γ 角

97.62

组成

元素组成（原子分数）

组成信息

化学式

Sr6Mg3H

12.00 · 60.0%

6.00 · 30.0%

2.00 · 10.0%

能量与稳定性

凸包上方能量

0.0681

eV/atom

形成能

-0.0711

eV/atom

校正后总能量

-37.7422

原始总能量

-37.7422

电子结构

间接带隙

0.0000

直接带隙

0.0272

费米能级态密度

19.0313

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C6_298_spg36

分解产物

SrMg2 Sr SrH2

计算时间

2024-03-01 18:55:37.057499

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: agm006501352).

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 agm006501352
data_agm006501352
_cell_length_a     10.68459
_cell_length_b     10.68459
_cell_length_c     6.87491
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  97.62440
_cell_volume       777.90306
_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 0.33026 0.22002 0.83707 1.00000
  Sr2 Sr 0.22002 0.33026 0.33707 1.00000
  Sr3 Sr 0.14385 0.54874 0.81496 1.00000
  Sr4 Sr 0.54874 0.14385 0.31496 1.00000
  Sr5 Sr 0.09013 0.90987 0.96189 1.00000
  Sr6 Sr 0.29498 0.70502 0.29199 1.00000
  Sr7 Sr 0.70502 0.29498 0.79199 1.00000
  Sr8 Sr 0.90987 0.09013 0.46189 1.00000
  Sr9 Sr 0.45126 0.85615 0.81496 1.00000
  Sr10 Sr 0.85615 0.45126 0.31496 1.00000
  Sr11 Sr 0.77998 0.66974 0.83707 1.00000
  Sr12 Sr 0.66974 0.77998 0.33707 1.00000
  Mg1 Mg 0.22967 0.99846 0.45698 1.00000
  Mg2 Mg 0.99846 0.22967 0.95698 1.00000
  Mg3 Mg 0.48992 0.51008 0.58888 1.00000
  Mg4 Mg 0.51008 0.48992 0.08888 1.00000
  Mg5 Mg 0.77033 0.00154 0.95698 1.00000
  Mg6 Mg 0.00154 0.77033 0.45698 1.00000
  H1 H 0.24729 0.75271 0.95387 1.00000
  H2 H 0.75271 0.24729 0.45387 1.00000

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