Navigation

HEAS Data Platform · Materials Science Database

MgAs(H4Pd)2

Alexandria ALEX

Alex-ID: agm007611233 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
MgAs(H4Pd)2
Alex-ID
agm007611233
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
126.37
ų
Cell a
5.2835
Å
Cell b
5.3726
Å
Cell c
5.1520
Å
α angle
63.91
°
β angle
75.76
°
γ angle
89.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgAs(H4Pd)2
Mg
1.00 · 8.3%
As
1.00 · 8.3%
H
8.00 · 66.7%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.3466
eV/atom
Formation energy
0.1187
eV/atom
Corrected total energy
-41.1231
eV
Raw total energy
-41.1231
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1035
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1642_spg2

Decomposition

Mg(HPd)2 AsH9 As2Pd Mg3As2

Computed at

2024-02-08 04:19:49

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007611233).

Reference

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}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm007611233
data_agm007611233
_cell_length_a     5.28355
_cell_length_b     5.37257
_cell_length_c     5.15202
_cell_angle_alpha  63.91219
_cell_angle_beta   75.75746
_cell_angle_gamma  89.85544
_cell_volume       126.36838
_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 0.00000 0.50000 0.00000 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  H1 H 0.28903 0.76048 0.04335 1.00000
  H2 H 0.59425 0.48161 0.28209 1.00000
  H3 H 0.71097 0.23952 0.95665 1.00000
  H4 H 0.03224 0.27621 0.50850 1.00000
  H5 H 0.96776 0.72379 0.49150 1.00000
  H6 H 0.57824 0.10934 0.66329 1.00000
  H7 H 0.42176 0.89066 0.33671 1.00000
  H8 H 0.40575 0.51839 0.71791 1.00000
  Pd1 Pd 0.27335 0.59918 0.42296 1.00000
  Pd2 Pd 0.72665 0.40082 0.57704 1.00000
Get direct link