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Mn2GaPd4

Alexandria ALEX

Alex-ID: agm005992532 · Space group: Cmmm (#65)

Basic Information

Formula
Mn2GaPd4
Alex-ID
agm005992532
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
114.28
ų
Cell a
4.1350
Å
Cell b
5.2661
Å
Cell c
5.2661
Å
α angle
94.71
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2GaPd4
Mn
2.00 · 28.6%
Ga
1.00 · 14.3%
Pd
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1549
eV/atom
Formation energy
-0.2609
eV/atom
Corrected total energy
-43.9662
eV
Raw total energy
-43.9662
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
1.5731
Total magnetisation
9.2285
μB

Additional Information

Prototype ID

AB2C4_1729_spg10

Decomposition

GaPd2 Mn2GaPd5 Mn

Computed at

2023-10-13 19:45:17

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: agm005992532).

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 agm005992532
data_agm005992532
_cell_length_a     4.13504
_cell_length_b     5.26609
_cell_length_c     5.26609
_cell_angle_alpha  94.71058
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       114.28449
_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
  Mn1 Mn 0.00000 0.79194 0.20806 1.00000
  Mn2 Mn 0.00000 0.20806 0.79194 1.00000
  Ga1 Ga 0.50000 0.50000 0.50000 1.00000
  Pd1 Pd 0.00000 0.71189 0.71189 1.00000
  Pd2 Pd 0.00000 0.28811 0.28811 1.00000
  Pd3 Pd 0.50000 0.00000 0.50000 1.00000
  Pd4 Pd 0.50000 0.50000 0.00000 1.00000
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