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Na2MnGa3Pt4

Alexandria ALEX

Alex-ID: agm004517536 · Space group: P-4m2 (#115)

Basic Information

Formula
Na2MnGa3Pt4
Alex-ID
agm004517536
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
185.68
ų
Cell a
4.0913
Å
Cell b
4.0913
Å
Cell c
11.0925
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2MnGa3Pt4
Na
2.00 · 20.0%
Mn
1.00 · 10.0%
Ga
3.00 · 30.0%
Pt
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0315
eV/atom
Formation energy
-0.4880
eV/atom
Corrected total energy
-50.1280
eV
Raw total energy
-50.1280
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6882
Total magnetisation
4.2341
μB

Additional Information

Prototype ID

AB2C3D4_7_spg115

Decomposition

Na(GaPt)2 Mn3GaPt4 NaGaPt

Computed at

2022-06-21 10:14:59.181514

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: agm004517536).

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 agm004517536
data_agm004517536
_cell_length_a     4.09133
_cell_length_b     4.09133
_cell_length_c     11.09245
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       185.67603
_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
  Na1 Na 0.50000 0.00000 0.24672 1.00000
  Na2 Na 0.00000 0.50000 0.75328 1.00000
  Mn1 Mn 0.50000 0.50000 0.50000 1.00000
  Ga1 Ga 0.00000 0.00000 0.50000 1.00000
  Ga2 Ga 0.50000 0.00000 0.86436 1.00000
  Ga3 Ga 0.00000 0.50000 0.13564 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Pt2 Pt 0.00000 0.00000 0.00000 1.00000
  Pt3 Pt 0.50000 0.00000 0.64078 1.00000
  Pt4 Pt 0.00000 0.50000 0.35922 1.00000
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