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NdZn2H8Pd

Alexandria ALEX

Alex-ID: agm007233530 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式
NdZn2H8Pd
Alex-ID
agm007233530
元素数
4
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
132.57
ų
晶胞参数 a
4.3963
Å
晶胞参数 b
6.2825
Å
晶胞参数 c
6.1226
Å
α 角
113.55
°
β 角
100.44
°
γ 角
111.89
°

组成

元素组成（原子分数）
组成信息
化学式
NdZn2H8Pd
Nd
1.00 · 8.3%
Zn
2.00 · 16.7%
H
8.00 · 66.7%
Pd
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.2268
eV/atom
形成能
-0.0964
eV/atom
校正后总能量
-39.5963
eV
原始总能量
-39.5963
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
0.3484
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_489_spg2

分解产物

Zn2Pd NdH3 H2

计算时间

2025-05-28 05:57:16

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: agm007233530).

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 agm007233530
data_agm007233530
_cell_length_a     4.39635
_cell_length_b     6.28253
_cell_length_c     6.12264
_cell_angle_alpha  113.54663
_cell_angle_beta   100.44268
_cell_angle_gamma  111.89330
_cell_volume       132.56546
_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
  Nd1 Nd 0.50000 0.00000 0.50000 1.00000
  Zn1 Zn 0.82382 0.60726 0.51582 1.00000
  Zn2 Zn 0.17618 0.39274 0.48418 1.00000
  H1 H 0.40509 0.26835 0.28690 1.00000
  H2 H 0.08581 0.78980 0.06192 1.00000
  H3 H 0.75264 0.02737 0.17688 1.00000
  H4 H 0.59491 0.73165 0.71310 1.00000
  H5 H 0.91419 0.21020 0.93808 1.00000
  H6 H 0.24736 0.97263 0.82312 1.00000
  H7 H 0.83545 0.77494 0.36501 1.00000
  H8 H 0.16455 0.22506 0.63499 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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