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Mn3GaH

Alexandria ALEX

Alex-ID: agm003074396 · Space group: R-3 (#148)

Basic Information

Formula
Mn3GaH
Alex-ID
agm003074396
Elements
3
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
106.50
ų
Cell a
6.7079
Å
Cell b
6.7079
Å
Cell c
6.7079
Å
α angle
38.79
°
β angle
38.79
°
γ angle
38.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3GaH
H
2.00 · 20.0%
Mn
6.00 · 60.0%
Ga
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2025
eV/atom
Formation energy
0.0909
eV/atom
Corrected total energy
-66.6467
eV
Raw total energy
-66.6467
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0191
eV
DOS at Fermi level
5.6505
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_20_spg148

Decomposition

Mn2H MnGa

Computed at

2016-04-26 11:25:23

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: agm003074396).

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 agm003074396
data_agm003074396
_cell_length_a     6.70785
_cell_length_b     6.70785
_cell_length_c     6.70785
_cell_angle_alpha  38.79295
_cell_angle_beta   38.79295
_cell_angle_gamma  38.79295
_cell_volume       106.49942
_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
  H1 H 0.16220 0.16220 0.16220 1.00000
  H2 H 0.83780 0.83780 0.83780 1.00000
  Mn1 Mn 0.45585 0.12678 0.76322 1.00000
  Mn2 Mn 0.12678 0.76322 0.45585 1.00000
  Mn3 Mn 0.23678 0.54415 0.87322 1.00000
  Mn4 Mn 0.87322 0.23678 0.54415 1.00000
  Mn5 Mn 0.54415 0.87322 0.23678 1.00000
  Mn6 Mn 0.76322 0.45585 0.12678 1.00000
  Ga1 Ga 0.33248 0.33248 0.33248 1.00000
  Ga2 Ga 0.66752 0.66752 0.66752 1.00000
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