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ZrMn5H6

Alexandria ALEX

Alex-ID: agm007339015 · 空间群: C2/m (#12)

基础信息

化学式
ZrMn5H6
Alex-ID
agm007339015
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
96.65
ų
晶胞参数 a
5.3928
Å
晶胞参数 b
5.3928
Å
晶胞参数 c
5.2926
Å
α 角
65.39
°
β 角
114.61
°
γ 角
135.31
°

组成

元素组成(原子分数)
组成信息
化学式
ZrMn5H6
Zr
1.00 · 8.3%
Mn
5.00 · 41.7%
H
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.2067
eV/atom
形成能
-0.0458
eV/atom
校正后总能量
-74.3843
eV
原始总能量
-74.3843
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0048
eV
费米能级态密度
7.0837
总磁矩
7.8842
μB

其他信息

原型 ID

AB5C6_30_spg12

分解产物

ZrMnH5 Mn4H3 ZrH2

计算时间

2025-05-27 19:15:48

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: agm007339015).

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 agm007339015
data_agm007339015
_cell_length_a     5.39275
_cell_length_b     5.39275
_cell_length_c     5.29263
_cell_angle_alpha  65.39115
_cell_angle_beta   114.60885
_cell_angle_gamma  135.31063
_cell_volume       96.65395
_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 0.00000 0.00000 0.50000 1.00000
  Mn1 Mn 0.31778 0.68222 0.96359 1.00000
  Mn2 Mn 0.73843 0.26157 0.61784 1.00000
  Mn3 Mn 0.00000 0.00000 0.00000 1.00000
  Mn4 Mn 0.26157 0.73843 0.38216 1.00000
  Mn5 Mn 0.68222 0.31778 0.03641 1.00000
  H1 H 0.41361 0.58639 0.33298 1.00000
  H2 H 0.60817 0.84203 0.71362 1.00000
  H3 H 0.15797 0.39183 0.71362 1.00000
  H4 H 0.84203 0.60817 0.28638 1.00000
  H5 H 0.39183 0.15797 0.28638 1.00000
  H6 H 0.58639 0.41361 0.66702 1.00000
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