导航

HEAS Data Platform · 材料科学计算数据库

ZrGa(H4Pd)2

Alexandria ALEX

Alex-ID: agm007448686 · 空间群: C2/m (#12)

基础信息

化学式
ZrGa(H4Pd)2
Alex-ID
agm007448686
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
104.69
ų
晶胞参数 a
3.8398
Å
晶胞参数 b
3.8478
Å
晶胞参数 c
10.0165
Å
α 角
70.95
°
β 角
78.49
°
γ 角
48.47
°

组成

元素组成(原子分数)
组成信息
化学式
ZrGa(H4Pd)2
Zr
1.00 · 8.3%
Ga
1.00 · 8.3%
H
8.00 · 66.7%
Pd
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.2133
eV/atom
形成能
-0.1145
eV/atom
校正后总能量
-49.2549
eV
原始总能量
-49.2549
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
1.9522
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_640_spg2

分解产物

Zr4H15 GaPd2 H2

计算时间

2025-04-29 18:15:10

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: agm007448686).

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 agm007448686
data_agm007448686
_cell_length_a     3.83976
_cell_length_b     3.84778
_cell_length_c     10.01647
_cell_angle_alpha  70.95058
_cell_angle_beta   78.49233
_cell_angle_gamma  48.46764
_cell_volume       104.68513
_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 0.14081 0.23818 0.05882 1.00000
  Ga1 Ga 0.13975 0.73735 0.55901 1.00000
  H1 H 0.44139 0.59139 0.00581 1.00000
  H2 H 0.38358 0.90094 0.64018 1.00000
  H3 H 0.83853 0.88335 0.11151 1.00000
  H4 H 0.89640 0.57328 0.47759 1.00000
  H5 H 0.55682 0.51353 0.20056 1.00000
  H6 H 0.72348 0.96160 0.91681 1.00000
  H7 H 0.27207 0.15113 0.27754 1.00000
  H8 H 0.00829 0.32355 0.84043 1.00000
  Pd1 Pd 0.72683 0.54079 0.34317 1.00000
  Pd2 Pd 0.55268 0.93303 0.77481 1.00000
获取直接链接