Ho2MnRuO7

Alexandria ALEX

Alex-ID: agm005236725 · 空间群: Imma (#74)

Alexandria Database API

基础信息

化学式

Ho2MnRuO7

Alex-ID

agm005236725

元素数

位点数

空间群

Imma (#74)

晶系

orthorhombic

体积

259.48

Å³

晶胞参数 a

7.1624

晶胞参数 b

7.1624

晶胞参数 c

7.1624

α 角

120.22

β 角

119.94

γ 角

89.86

组成

元素组成（原子分数）

组成信息

化学式

Ho2MnRuO7

4.00 · 18.2%

2.00 · 9.1%

14.00 · 63.6%

能量与稳定性

凸包上方能量

0.0225

eV/atom

形成能

-2.7538

eV/atom

校正后总能量

-185.2031

原始总能量

-172.0094

电子结构

间接带隙

0.0000

直接带隙

0.0911

费米能级态密度

5.1093

总磁矩

9.9953

μB

其他信息

原型 ID

ABC2D7_42_spg74

分解产物

Ho2Mn2O7 HoMn2O5 Ho5(RuO6)2 RuO2

计算时间

2023-05-09 04:59:49.048480

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: agm005236725).

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 agm005236725
data_agm005236725
_cell_length_a     7.16236
_cell_length_b     7.16236
_cell_length_c     7.16236
_cell_angle_alpha  120.22458
_cell_angle_beta   119.93894
_cell_angle_gamma  89.85862
_cell_volume       259.48488
_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
  Ho1 Ho 0.00000 0.50000 0.00000 1.00000
  Ho2 Ho 0.00000 0.00000 0.50000 1.00000
  Ho3 Ho 0.00000 0.50000 0.50000 1.00000
  Ho4 Ho 0.50000 0.50000 0.00000 1.00000
  Mn1 Mn 0.50000 0.00000 0.00000 1.00000
  Mn2 Mn 0.50000 0.50000 0.50000 1.00000
  Ru1 Ru 0.50000 0.00000 0.50000 1.00000
  Ru2 Ru 0.00000 0.00000 0.00000 1.00000
  O1 O 0.84050 0.09050 0.75000 1.00000
  O2 O 0.41978 0.66978 0.75000 1.00000
  O3 O 0.83194 0.66286 0.74628 1.00000
  O4 O 0.41658 0.08565 0.75372 1.00000
  O5 O 0.83194 0.08565 0.16908 1.00000
  O6 O 0.41658 0.66286 0.33092 1.00000
  O7 O 0.15950 0.90950 0.25000 1.00000
  O8 O 0.58022 0.33022 0.25000 1.00000
  O9 O 0.16806 0.33714 0.25372 1.00000
  O10 O 0.58342 0.91435 0.24628 1.00000
  O11 O 0.16806 0.91435 0.83092 1.00000
  O12 O 0.58342 0.33714 0.66908 1.00000
  O13 O 0.87388 0.62388 0.25000 1.00000
  O14 O 0.12612 0.37612 0.75000 1.00000

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