ZrMn(H4Ru)2

Alexandria ALEX

Alex-ID: agm007456597 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

ZrMn(H4Ru)2

Alex-ID

agm007456597

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

90.85

Å³

晶胞参数 a

4.3595

晶胞参数 b

4.6212

晶胞参数 c

5.6298

α 角

111.42

β 角

89.19

γ 角

118.65

组成

元素组成（原子分数）

组成信息

化学式

ZrMn(H4Ru)2

1.00 · 8.3%

8.00 · 66.7%

2.00 · 16.7%

能量与稳定性

凸包上方能量

0.0920

eV/atom

形成能

-0.1303

eV/atom

校正后总能量

-63.7505

原始总能量

-63.7505

电子结构

间接带隙

0.0000

直接带隙

0.0057

费米能级态密度

2.7428

总磁矩

4.2780

μB

其他信息

原型 ID

ABC2D8_14_spg1

分解产物

MnH2 Mn(H4Ru)2 ZrH3Ru

计算时间

2025-05-28 05:13:15

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: agm007456597).

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 agm007456597
data_agm007456597
_cell_length_a     4.35954
_cell_length_b     4.62117
_cell_length_c     5.62976
_cell_angle_alpha  111.42009
_cell_angle_beta   89.18520
_cell_angle_gamma  118.64748
_cell_volume       90.84512
_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
  Zr1 Zr 0.50000 0.00000 0.50000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  H1 H 0.94899 0.86105 0.33704 1.00000
  H2 H 0.64632 0.47526 0.86261 1.00000
  H3 H 0.05101 0.13895 0.66296 1.00000
  H4 H 0.35368 0.52474 0.13739 1.00000
  H5 H 0.58996 0.70374 0.66624 1.00000
  H6 H 0.41004 0.29626 0.33376 1.00000
  H7 H 0.07953 0.68339 0.67988 1.00000
  H8 H 0.92047 0.31661 0.32012 1.00000
  Ru1 Ru 0.29629 0.58808 0.85565 1.00000
  Ru2 Ru 0.70371 0.41192 0.14435 1.00000

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