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MgSc(H3Pd)2

Alexandria ALEX

Alex-ID: agm007996624 · Space group: P-1 (#2)

Basic Information

Formula
MgSc(H3Pd)2
Alex-ID
agm007996624
Elements
4
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
190.42
ų
Cell a
4.7451
Å
Cell b
6.9679
Å
Cell c
5.8051
Å
α angle
91.95
°
β angle
85.53
°
γ angle
95.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgSc(H3Pd)2
Mg
2.00 · 10.0%
Sc
2.00 · 10.0%
H
12.00 · 60.0%
Pd
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1201
eV/atom
Formation energy
-0.3512
eV/atom
Corrected total energy
-82.5254
eV
Raw total energy
-82.5254
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0407
eV
DOS at Fermi level
1.0762
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_812_spg15

Decomposition

Mg(HPd)2 ScH3 H2

Computed at

2025-05-27 03:47:38

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: agm007996624).

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 agm007996624
data_agm007996624
_cell_length_a     4.74509
_cell_length_b     6.96785
_cell_length_c     5.80515
_cell_angle_alpha  91.95120
_cell_angle_beta   85.52599
_cell_angle_gamma  95.44206
_cell_volume       190.42022
_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 0.74943 0.01008 0.82104 1.00000
  Mg2 Mg 0.25057 0.98992 0.17896 1.00000
  Sc1 Sc 0.77584 0.64716 0.34095 1.00000
  Sc2 Sc 0.22416 0.35284 0.65905 1.00000
  H1 H 0.97675 0.76008 0.98456 1.00000
  H2 H 0.67368 0.94341 0.23127 1.00000
  H3 H 0.02325 0.23992 0.01544 1.00000
  H4 H 0.32632 0.05659 0.76873 1.00000
  H5 H 0.95788 0.56954 0.63671 1.00000
  H6 H 0.53849 0.37364 0.37898 1.00000
  H7 H 0.04212 0.43046 0.36329 1.00000
  H8 H 0.46151 0.62636 0.62102 1.00000
  H9 H 0.54149 0.35932 0.90086 1.00000
  H10 H 0.88345 0.18206 0.58947 1.00000
  H11 H 0.45851 0.64068 0.09914 1.00000
  H12 H 0.11655 0.81794 0.41053 1.00000
  Pd1 Pd 0.22977 0.82146 0.70776 1.00000
  Pd2 Pd 0.30019 0.38899 0.14406 1.00000
  Pd3 Pd 0.77023 0.17854 0.29224 1.00000
  Pd4 Pd 0.69981 0.61101 0.85594 1.00000
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