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Zr2Nb5H2

Alexandria ALEX

Alex-ID: agm007230892 · 空间群: P1 (#1)

基础信息

化学式
Zr2Nb5H2
Alex-ID
agm007230892
元素数
3
位点数
18
空间群
P1 (#1)
晶系
triclinic
体积
284.82
ų
晶胞参数 a
4.8426
Å
晶胞参数 b
5.6868
Å
晶胞参数 c
11.4978
Å
α 角
95.47
°
β 角
89.90
°
γ 角
115.24
°

组成

元素组成(原子分数)
组成信息
化学式
Zr2Nb5H2
Zr
4.00 · 22.2%
Nb
10.00 · 55.6%
H
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.1259
eV/atom
形成能
-0.0964
eV/atom
校正后总能量
-149.5845
eV
原始总能量
-149.5845
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0396
eV
费米能级态密度
19.4635
总磁矩
0.0001
μB

其他信息

原型 ID

A2B2C5_2305_spg1

分解产物

ZrNb17 Zr ZrH2

计算时间

2025-05-26 20:37:02

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: agm007230892).

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 agm007230892
data_agm007230892
_cell_length_a     4.84255
_cell_length_b     5.68676
_cell_length_c     11.49778
_cell_angle_alpha  95.47216
_cell_angle_beta   89.90186
_cell_angle_gamma  115.24436
_cell_volume       284.81947
_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 0.82831 0.60664 0.81501 1.00000
  Zr2 Zr 0.23839 0.45508 0.18284 1.00000
  Zr3 Zr 0.53191 0.01084 0.74792 1.00000
  Zr4 Zr 0.53268 0.03568 0.25117 1.00000
  Nb1 Nb 0.67473 0.30562 0.03009 1.00000
  Nb2 Nb 0.12474 0.17921 0.89118 1.00000
  Nb3 Nb 0.94901 0.85641 0.10273 1.00000
  Nb4 Nb 0.41553 0.75521 0.96965 1.00000
  Nb5 Nb 0.95942 0.87787 0.60226 1.00000
  Nb6 Nb 0.09143 0.16756 0.39570 1.00000
  Nb7 Nb 0.23911 0.43499 0.67491 1.00000
  Nb8 Nb 0.82190 0.62575 0.31844 1.00000
  Nb9 Nb 0.64723 0.30613 0.53048 1.00000
  Nb10 Nb 0.35857 0.73475 0.46535 1.00000
  H1 H 0.24442 0.18556 0.05476 1.00000
  H2 H 0.01875 0.46443 0.93481 1.00000
  H3 H 0.69091 0.63407 0.47834 1.00000
  H4 H 0.96094 0.19221 0.55435 1.00000
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