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Mn3AsPd4

Alexandria ALEX

Alex-ID: agm006097643 · Space group: Im-3m (#229)

Basic Information

Formula
Mn3AsPd4
Alex-ID
agm006097643
Elements
3
Sites
8
Space group
Im-3m (#229)
Crystal system
cubic
Volume
124.01
ų
Cell a
5.4412
Å
Cell b
5.4412
Å
Cell c
5.4412
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3AsPd4
As
1.00 · 12.5%
Mn
3.00 · 37.5%
Pd
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0946
eV/atom
Formation energy
-0.1630
eV/atom
Corrected total energy
-54.2335
eV
Raw total energy
-54.2335
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5789
Total magnetisation
13.7390
μB

Additional Information

Prototype ID

AB3C4_448_spg229

Decomposition

MnAsPd5 Mn7Pd9 MnAs

Computed at

2023-09-30 04:09:42.647693

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: agm006097643).

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 agm006097643
data_agm006097643
_cell_length_a     5.44121
_cell_length_b     5.44121
_cell_length_c     5.44121
_cell_angle_alpha  109.47123
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       124.01256
_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
  As1 As 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.00000 0.50000 0.50000 1.00000
  Mn2 Mn 0.50000 0.00000 0.50000 1.00000
  Mn3 Mn 0.50000 0.50000 0.00000 1.00000
  Pd1 Pd 1.00000 1.00000 0.49992 1.00000
  Pd2 Pd 0.50008 0.50008 0.50008 1.00000
  Pd3 Pd 0.49992 0.00000 0.00000 1.00000
  Pd4 Pd 0.00000 0.49992 1.00000 1.00000
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