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Mg5ScPd3

Alexandria ALEX

Alex-ID: agm003564136 · Space group: C2/m (#12)

Basic Information

Formula
Mg5ScPd3
Alex-ID
agm003564136
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
394.52
ų
Cell a
6.8110
Å
Cell b
6.8110
Å
Cell c
10.7927
Å
α angle
64.48
°
β angle
64.48
°
γ angle
91.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg5ScPd3
Mg
10.00 · 55.6%
Sc
2.00 · 11.1%
Pd
6.00 · 33.3%

Energy & Stability

Energy above hull
0.2010
eV/atom
Formation energy
-0.3770
eV/atom
Corrected total energy
-66.5519
eV
Raw total energy
-66.5519
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0145
eV
DOS at Fermi level
7.9440
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_190_spg12

Decomposition

MgSc5Pd6 MgScPd2 Mg3Pd

Computed at

2022-03-25 01:20:18.933434

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: agm003564136).

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 agm003564136
data_agm003564136
_cell_length_a     6.81101
_cell_length_b     6.81101
_cell_length_c     10.79266
_cell_angle_alpha  64.48401
_cell_angle_beta   64.48401
_cell_angle_gamma  91.16683
_cell_volume       394.51838
_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 0.94568 0.41698 0.34361 1.00000
  Mg2 Mg 0.26636 0.73364 0.00000 1.00000
  Mg3 Mg 0.66695 0.66695 0.08959 1.00000
  Mg4 Mg 0.34251 0.34251 0.41384 1.00000
  Mg5 Mg 0.65749 0.65749 0.58616 1.00000
  Mg6 Mg 0.33305 0.33305 0.91041 1.00000
  Mg7 Mg 0.41698 0.94568 0.34361 1.00000
  Mg8 Mg 0.73364 0.26636 0.00000 1.00000
  Mg9 Mg 0.05432 0.58302 0.65639 1.00000
  Mg10 Mg 0.58302 0.05432 0.65639 1.00000
  Sc1 Sc 0.00188 0.00188 0.75108 1.00000
  Sc2 Sc 0.99812 0.99812 0.24892 1.00000
  Pd1 Pd 0.66737 0.66737 0.83392 1.00000
  Pd2 Pd 0.66829 0.66829 0.33579 1.00000
  Pd3 Pd 0.00000 0.00000 0.00000 1.00000
  Pd4 Pd 0.00000 0.00000 0.50000 1.00000
  Pd5 Pd 0.33263 0.33263 0.16608 1.00000
  Pd6 Pd 0.33171 0.33171 0.66421 1.00000
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