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Mg2ZrOsO8

Alexandria ALEX

Alex-ID: agm004904841 · 空间群: Cmmm (#65)

基础信息

化学式
Mg2ZrOsO8
Alex-ID
agm004904841
元素数
4
位点数
12
空间群
Cmmm (#65)
晶系
orthorhombic
体积
143.03
ų
晶胞参数 a
4.7699
Å
晶胞参数 b
4.7684
Å
晶胞参数 c
6.2933
Å
α 角
90.00
°
β 角
90.00
°
γ 角
92.27
°

组成

元素组成(原子分数)
组成信息
化学式
Mg2ZrOsO8
Mg
2.00 · 16.7%
Zr
1.00 · 8.3%
Os
1.00 · 8.3%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1608
eV/atom
形成能
-2.4509
eV/atom
校正后总能量
-92.0436
eV
原始总能量
-86.4253
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0044
eV
费米能级态密度
2.3176
总磁矩
0.1553
μB

其他信息

原型 ID

ABC2D8_356_spg65

分解产物

OsO4 MgO ZrO2

计算时间

2023-01-04 08:55:21.068553

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: agm004904841).

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 agm004904841
data_agm004904841
_cell_length_a     4.76988
_cell_length_b     4.76839
_cell_length_c     6.29330
_cell_angle_alpha  89.99896
_cell_angle_beta   89.99791
_cell_angle_gamma  92.26766
_cell_volume       143.02695
_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
  Mg1 Mg 0.49999 0.49997 0.74616 1.00000
  Mg2 Mg 0.50001 0.50003 0.25384 1.00000
  Zr1 Zr 0.00000 0.00000 0.50000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  O1 O 0.18810 0.81162 0.21888 1.00000
  O2 O 0.71734 0.71747 0.99998 1.00000
  O3 O 0.81183 0.18833 0.21888 1.00000
  O4 O 0.81190 0.18838 0.78112 1.00000
  O5 O 0.28266 0.28253 0.00002 1.00000
  O6 O 0.18817 0.81167 0.78112 1.00000
  O7 O 0.69695 0.69709 0.50001 1.00000
  O8 O 0.30305 0.30291 0.49999 1.00000
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