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ZrH7Ru5

Alexandria ALEX

Alex-ID: agm007351882 · 空间群: P1 (#1)

基础信息

化学式
ZrH7Ru5
Alex-ID
agm007351882
元素数
3
位点数
13
空间群
P1 (#1)
晶系
triclinic
体积
111.31
ų
晶胞参数 a
4.9561
Å
晶胞参数 b
4.9575
Å
晶胞参数 c
5.7451
Å
α 角
107.38
°
β 角
106.68
°
γ 角
112.14
°

组成

元素组成(原子分数)
组成信息
化学式
ZrH7Ru5
Zr
1.00 · 7.7%
H
7.00 · 53.8%
Ru
5.00 · 38.5%

能量与稳定性

凸包上方能量
0.1342
eV/atom
形成能
-0.0503
eV/atom
校正后总能量
-78.2590
eV
原始总能量
-78.2590
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
6.3481
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C7_99_spg8

分解产物

H8Ru3 ZrH3Ru Ru

计算时间

2025-05-27 06:34:30

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: agm007351882).

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 agm007351882
data_agm007351882
_cell_length_a     4.95608
_cell_length_b     4.95749
_cell_length_c     5.74507
_cell_angle_alpha  107.37664
_cell_angle_beta   106.67586
_cell_angle_gamma  112.14011
_cell_volume       111.30975
_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 0.07614 0.91738 0.00782 1.00000
  H1 H 0.03947 0.37386 0.09458 1.00000
  H2 H 0.57220 0.81732 0.86764 1.00000
  H3 H 0.10737 0.42436 0.71386 1.00000
  H4 H 0.60490 0.85673 0.37143 1.00000
  H5 H 0.48316 0.17516 0.93317 1.00000
  H6 H 0.40111 0.13960 0.43702 1.00000
  H7 H 0.16652 0.67397 0.48347 1.00000
  Ru1 Ru 0.74354 0.24220 0.75159 1.00000
  Ru2 Ru 0.49332 0.56111 0.52059 1.00000
  Ru3 Ru 0.77884 0.27778 0.27594 1.00000
  Ru4 Ru 0.05503 0.98049 0.51710 1.00000
  Ru5 Ru 0.47840 0.56002 0.02578 1.00000
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