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Zr3(CuH4)2

Alexandria ALEX

Alex-ID: agm006397014 · 空间群: P1 (#1)

基础信息

化学式
Zr3(CuH4)2
Alex-ID
agm006397014
元素数
3
位点数
13
空间群
P1 (#1)
晶系
triclinic
体积
116.06
ų
晶胞参数 a
5.6832
Å
晶胞参数 b
4.7603
Å
晶胞参数 c
5.7951
Å
α 角
64.26
°
β 角
57.75
°
γ 角
65.70
°

组成

元素组成(原子分数)
组成信息
化学式
Zr3(CuH4)2
Zr
3.00 · 23.1%
Cu
2.00 · 15.4%
H
8.00 · 61.5%

能量与稳定性

凸包上方能量
0.1141
eV/atom
形成能
-0.3447
eV/atom
校正后总能量
-64.3640
eV
原始总能量
-64.3639
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.2195
eV
费米能级态密度
1.9608
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C8_1334_spg1

分解产物

Zr4H15 Cu ZrH2

计算时间

2025-05-27 07:17:32

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: agm006397014).

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 agm006397014
data_agm006397014
_cell_length_a     5.68315
_cell_length_b     4.76034
_cell_length_c     5.79511
_cell_angle_alpha  64.26341
_cell_angle_beta   57.74697
_cell_angle_gamma  65.70301
_cell_volume       116.06382
_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 0.99243 0.05054 0.01067 1.00000
  Zr2 Zr 0.28920 0.22749 0.30973 1.00000
  Zr3 Zr 0.72381 0.83418 0.70049 1.00000
  Cu1 Cu 0.27532 0.54639 0.75335 1.00000
  Cu2 Cu 0.71095 0.57901 0.25634 1.00000
  H1 H 0.36473 0.14556 0.93955 1.00000
  H2 H 0.64044 0.38816 0.95699 1.00000
  H3 H 0.35234 0.89449 0.67452 1.00000
  H4 H 0.92243 0.10715 0.67827 1.00000
  H5 H 0.09382 0.44055 0.65319 1.00000
  H6 H 0.07146 0.95361 0.34489 1.00000
  H7 H 0.63639 0.20371 0.36964 1.00000
  H8 H 0.92668 0.62917 0.35236 1.00000
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