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Mn2Ga3H2Pt5

Alexandria ALEX

Alex-ID: agm006435809 · Space group: P-1 (#2)

Basic Information

Formula
Mn2Ga3H2Pt5
Alex-ID
agm006435809
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
169.07
ų
Cell a
5.3728
Å
Cell b
5.1683
Å
Cell c
7.1813
Å
α angle
73.52
°
β angle
75.21
°
γ angle
63.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Ga3H2Pt5
Mn
2.00 · 16.7%
Ga
3.00 · 25.0%
H
2.00 · 16.7%
Pt
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1100
eV/atom
Formation energy
-0.3388
eV/atom
Corrected total energy
-68.4128
eV
Raw total energy
-68.4127
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
4.5286
Total magnetisation
8.2308
μB

Additional Information

Prototype ID

A2B2C3D5_39_spg2

Decomposition

Mn3GaPt4 H2 GaPt

Computed at

2024-02-27 01:07:32

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: agm006435809).

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 agm006435809
data_agm006435809
_cell_length_a     5.37283
_cell_length_b     5.16833
_cell_length_c     7.18132
_cell_angle_alpha  73.51542
_cell_angle_beta   75.20671
_cell_angle_gamma  63.40893
_cell_volume       169.06665
_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 0.34339 0.21099 0.62900 1.00000
  Mn2 Mn 0.65651 0.70596 0.37113 1.00000
  Ga1 Ga 0.83131 0.68198 0.70579 1.00000
  Ga2 Ga 0.16879 0.23485 0.29413 1.00000
  Ga3 Ga 0.99966 0.95842 0.00005 1.00000
  H1 H 0.67350 0.56736 0.09610 1.00000
  H2 H 0.32697 0.34874 0.90362 1.00000
  Pt1 Pt 0.32466 0.67477 0.72450 1.00000
  Pt2 Pt 0.67534 0.24211 0.27567 1.00000
  Pt3 Pt 0.84468 0.19703 0.66051 1.00000
  Pt4 Pt 0.15529 0.71982 0.33952 1.00000
  Pt5 Pt 0.49990 0.95798 0.99997 1.00000
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