Navigation

HEAS Data Platform · Materials Science Database

MgMn3Pd4

Alexandria ALEX

Alex-ID: agm054526643 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
MgMn3Pd4
Alex-ID
agm054526643
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
123.39
ų
Cell a
3.1062
Å
Cell b
3.1062
Å
Cell c
12.7891
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgMn3Pd4
Mg
1.00 · 12.5%
Mn
3.00 · 37.5%
Pd
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0091
eV/atom
Formation energy
-0.3232
eV/atom
Corrected total energy
-52.4605
eV
Raw total energy
-52.4605
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
4.1278
Total magnetisation
13.2173
μB

Additional Information

Prototype ID

AB3C4_38_spg123

Decomposition

Mn7Pd9 MgMnPd2 Mn

Computed at

2025-07-01 05:15:05

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: agm054526643).

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 agm054526643
data_agm054526643
_cell_length_a     3.10616
_cell_length_b     3.10616
_cell_length_c     12.78907
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       123.39193
_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 0.50000 0.50000 0.00000 1.00000
  Mn1 Mn 0.50000 0.50000 0.25291 1.00000
  Mn2 Mn 0.50000 0.50000 0.50000 1.00000
  Mn3 Mn 0.50000 0.50000 0.74709 1.00000
  Pd1 Pd 0.00000 0.00000 0.86940 1.00000
  Pd2 Pd 0.00000 0.00000 0.13060 1.00000
  Pd3 Pd 0.00000 0.00000 0.37652 1.00000
  Pd4 Pd 0.00000 0.00000 0.62348 1.00000
Get direct link