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NiAs(H3Pd)2

Alexandria ALEX

Alex-ID: agm007705697 · 空间群: P-1 (#2)

基础信息

化学式
NiAs(H3Pd)2
Alex-ID
agm007705697
元素数
4
位点数
20
空间群
P-1 (#2)
晶系
triclinic
体积
185.99
ų
晶胞参数 a
4.4045
Å
晶胞参数 b
7.0470
Å
晶胞参数 c
6.8060
Å
α 角
100.85
°
β 角
108.05
°
γ 角
104.65
°

组成

元素组成(原子分数)
组成信息
化学式
NiAs(H3Pd)2
Ni
2.00 · 10.0%
As
2.00 · 10.0%
H
12.00 · 60.0%
Pd
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.1257
eV/atom
形成能
-0.0276
eV/atom
校正后总能量
-81.0667
eV
原始总能量
-81.0667
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0349
eV
费米能级态密度
3.4224
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_3265_spg2

分解产物

AsH9 H4Pd AsPd2 Ni11As8

计算时间

2025-05-27 04:47:27

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: agm007705697).

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 agm007705697
data_agm007705697
_cell_length_a     4.40451
_cell_length_b     7.04701
_cell_length_c     6.80602
_cell_angle_alpha  100.84748
_cell_angle_beta   108.05271
_cell_angle_gamma  104.64651
_cell_volume       185.98625
_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
  Ni1 Ni 0.70250 0.17495 0.63830 1.00000
  Ni2 Ni 0.29750 0.82505 0.36170 1.00000
  As1 As 0.71679 0.81754 0.17827 1.00000
  As2 As 0.28321 0.18246 0.82173 1.00000
  H1 H 0.07651 0.64733 0.12856 1.00000
  H2 H 0.36196 0.07138 0.38929 1.00000
  H3 H 0.92349 0.35267 0.87144 1.00000
  H4 H 0.63804 0.92862 0.61071 1.00000
  H5 H 0.01247 0.73031 0.81401 1.00000
  H6 H 0.60994 0.39901 0.30800 1.00000
  H7 H 0.98753 0.26969 0.18599 1.00000
  H8 H 0.39006 0.60099 0.69200 1.00000
  H9 H 0.65746 0.38965 0.60746 1.00000
  H10 H 0.90782 0.21654 0.48154 1.00000
  H11 H 0.34254 0.61035 0.39254 1.00000
  H12 H 0.09218 0.78346 0.51846 1.00000
  Pd1 Pd 0.38017 0.84506 0.78392 1.00000
  Pd2 Pd 0.28953 0.45939 0.14171 1.00000
  Pd3 Pd 0.61983 0.15494 0.21608 1.00000
  Pd4 Pd 0.71047 0.54061 0.85829 1.00000
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