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MnGa2Pt3

Alexandria ALEX

Alex-ID: agm005706988 · Space group: C2/m (#12)

Basic Information

Formula
MnGa2Pt3
Alex-ID
agm005706988
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
180.48
ų
Cell a
4.0613
Å
Cell b
4.6606
Å
Cell c
10.9254
Å
α angle
77.28
°
β angle
90.00
°
γ angle
115.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnGa2Pt3
Mn
2.00 · 16.7%
Ga
4.00 · 33.3%
Pt
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0426
eV/atom
Formation energy
-0.5135
eV/atom
Corrected total energy
-73.1468
eV
Raw total energy
-73.1468
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0205
eV
DOS at Fermi level
3.3022
Total magnetisation
8.2954
μB

Additional Information

Prototype ID

AB2C3_2330_spg12

Decomposition

Mn3GaPt4 GaPt

Computed at

2023-08-22 19:47:39.554692

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: agm005706988).

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 agm005706988
data_agm005706988
_cell_length_a     4.06128
_cell_length_b     4.66060
_cell_length_c     10.92541
_cell_angle_alpha  77.28290
_cell_angle_beta   89.99778
_cell_angle_gamma  115.83155
_cell_volume       180.47941
_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 0.33293 0.66601 0.66811 1.00000
  Mn2 Mn 0.66707 0.33399 0.33189 1.00000
  Ga1 Ga 0.00000 0.00000 0.50000 1.00000
  Ga2 Ga 0.32413 0.64809 0.17754 1.00000
  Ga3 Ga 0.67587 0.35191 0.82246 1.00000
  Ga4 Ga 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.33382 0.66758 0.41804 1.00000
  Pt2 Pt 0.64849 0.29693 0.07286 1.00000
  Pt3 Pt 0.99708 0.99429 0.74980 1.00000
  Pt4 Pt 0.00292 0.00571 0.25020 1.00000
  Pt5 Pt 0.35151 0.70307 0.92714 1.00000
  Pt6 Pt 0.66618 0.33242 0.58196 1.00000
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