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ZrMn2NbH8

Alexandria ALEX

Alex-ID: agm007618545 · 空间群: I4/mmm (#139)

基础信息

化学式
ZrMn2NbH8
Alex-ID
agm007618545
元素数
4
位点数
12
空间群
I4/mmm (#139)
晶系
tetragonal
体积
85.33
ų
晶胞参数 a
4.3687
Å
晶胞参数 b
5.4223
Å
晶胞参数 c
4.3868
Å
α 角
113.84
°
β 角
90.00
°
γ 角
113.76
°

组成

元素组成(原子分数)
组成信息
化学式
ZrMn2NbH8
Zr
1.00 · 8.3%
Mn
2.00 · 16.7%
Nb
1.00 · 8.3%
H
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0517
eV/atom
形成能
-0.2473
eV/atom
校正后总能量
-65.8429
eV
原始总能量
-65.8429
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0002
eV
费米能级态密度
4.4933
总磁矩
4.0405
μB

其他信息

原型 ID

ABC2D8_282_spg2

分解产物

Zr(NbH3)2 MnH2 ZrMnH5 Mn4H3

计算时间

2025-05-27 08:06:22

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: agm007618545).

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 agm007618545
data_agm007618545
_cell_length_a     4.36868
_cell_length_b     5.42235
_cell_length_c     4.38678
_cell_angle_alpha  113.84040
_cell_angle_beta   90.00264
_cell_angle_gamma  113.76270
_cell_volume       85.32819
_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 0.00000 1.00000
  Mn1 Mn 0.74996 0.49985 0.24995 1.00000
  Mn2 Mn 0.25004 0.50015 0.75005 1.00000
  Nb1 Nb 0.50000 0.00000 0.50000 1.00000
  H1 H 0.88872 0.29237 0.40428 1.00000
  H2 H 0.59600 0.70778 0.59619 1.00000
  H3 H 0.11128 0.70763 0.59572 1.00000
  H4 H 0.59559 0.70775 0.11177 1.00000
  H5 H 0.40442 0.29225 0.88823 1.00000
  H6 H 0.88834 0.29246 0.88793 1.00000
  H7 H 0.11166 0.70754 0.11207 1.00000
  H8 H 0.40400 0.29222 0.40381 1.00000
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