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MgSc(H4Pd)2

Alexandria ALEX

Alex-ID: agm007169261 · Space group: P-1 (#2)

Basic Information

Formula
MgSc(H4Pd)2
Alex-ID
agm007169261
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
105.17
ų
Cell a
5.1949
Å
Cell b
5.2078
Å
Cell c
5.0632
Å
α angle
53.11
°
β angle
75.69
°
γ angle
75.28
°

Composition

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

Energy & Stability

Energy above hull
0.1356
eV/atom
Formation energy
-0.2571
eV/atom
Corrected total energy
-47.3155
eV
Raw total energy
-47.3155
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6604
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_184_spg1

Decomposition

Mg(HPd)2 ScH3 H2

Computed at

2024-08-08 00:30:01.773999

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: agm007169261).

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 agm007169261
data_agm007169261
_cell_length_a     5.19494
_cell_length_b     5.20779
_cell_length_c     5.06320
_cell_angle_alpha  53.11263
_cell_angle_beta   75.69334
_cell_angle_gamma  75.28394
_cell_volume       105.16948
_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 0.00000 0.00000 1.00000
  Sc1 Sc 0.50000 0.50000 0.50000 1.00000
  H1 H 0.75774 0.44687 0.77657 1.00000
  H2 H 0.39336 0.00155 0.70804 1.00000
  H3 H 0.24226 0.55313 0.22343 1.00000
  H4 H 0.11271 0.79080 0.50338 1.00000
  H5 H 0.88729 0.20920 0.49662 1.00000
  H6 H 0.75983 0.71583 0.06171 1.00000
  H7 H 0.24017 0.28417 0.93829 1.00000
  H8 H 0.60664 0.99845 0.29196 1.00000
  Pd1 Pd 0.74763 0.85346 0.64981 1.00000
  Pd2 Pd 0.25237 0.14654 0.35019 1.00000
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