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MgCuH3Pd

Alexandria ALEX

Alex-ID: agm006979705 · 空间群: P2_1 (#4)

基础信息

化学式
MgCuH3Pd
Alex-ID
agm006979705
元素数
4
位点数
12
空间群
P2_1 (#4)
晶系
monoclinic
体积
116.30
ų
晶胞参数 a
5.1019
Å
晶胞参数 b
5.1615
Å
晶胞参数 c
5.0531
Å
α 角
60.93
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
MgCuH3Pd
Mg
2.00 · 16.7%
Cu
2.00 · 16.7%
H
6.00 · 50.0%
Pd
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0607
eV/atom
形成能
-0.2132
eV/atom
校正后总能量
-43.8918
eV
原始总能量
-43.8918
eV

电子结构

间接带隙
0.7599
eV
直接带隙
0.7706
eV
费米能级态密度
-0.0513
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD3_55_spg15

分解产物

Mg(HPd)2 MgH6 MgPd Cu

计算时间

2024-01-27 13:07:44.667065

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: agm006979705).

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 agm006979705
data_agm006979705
_cell_length_a     5.10194
_cell_length_b     5.16147
_cell_length_c     5.05314
_cell_angle_alpha  60.93006
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       116.30420
_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
  Mg1 Mg 0.82322 0.79758 0.71582 1.00000
  Mg2 Mg 0.32322 0.20242 0.28418 1.00000
  Cu1 Cu 0.82827 0.52200 0.33636 1.00000
  Cu2 Cu 0.32827 0.47800 0.66364 1.00000
  H1 H 0.13654 0.18436 0.93053 1.00000
  H2 H 0.63654 0.81564 0.06947 1.00000
  H3 H 0.67441 0.46321 0.66242 1.00000
  H4 H 0.17441 0.53679 0.33758 1.00000
  H5 H 0.24884 0.80347 0.65358 1.00000
  H6 H 0.74884 0.19653 0.34642 1.00000
  Pd1 Pd 0.78871 0.15532 0.02382 1.00000
  Pd2 Pd 0.28871 0.84468 0.97618 1.00000
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