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Mn4GaH

Alexandria ALEX

Alex-ID: agm073032069 · Space group: R3m (#160)

Basic Information

Formula
Mn4GaH
Alex-ID
agm073032069
Elements
3
Sites
6
Space group
R3m (#160)
Crystal system
trigonal
Volume
60.65
ų
Cell a
10.6368
Å
Cell b
10.6368
Å
Cell c
10.6368
Å
α angle
13.92
°
β angle
13.92
°
γ angle
13.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn4GaH
Mn
4.00 · 66.7%
Ga
1.00 · 16.7%
H
1.00 · 16.7%

Energy & Stability

Energy above hull
0.1720
eV/atom
Formation energy
0.0790
eV/atom
Corrected total energy
-42.4734
eV
Raw total energy
-42.4734
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
4.0416
Total magnetisation
0.0263
μB

Additional Information

Prototype ID

ABC4_186_spg164

Decomposition

Mn2H MnGa Mn

Computed at

2024-10-29 02:10:21

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: agm073032069).

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 agm073032069
data_agm073032069
_cell_length_a     10.63680
_cell_length_b     10.63680
_cell_length_c     10.63680
_cell_angle_alpha  13.92450
_cell_angle_beta   13.92450
_cell_angle_gamma  13.92450
_cell_volume       60.65164
_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 0.20653 0.20653 0.20653 1.00000
  Mn2 Mn 0.40066 0.40066 0.40066 1.00000
  Mn3 Mn 0.59769 0.59769 0.59769 1.00000
  Mn4 Mn 0.79310 0.79310 0.79310 1.00000
  Ga1 Ga 0.99933 0.99933 0.99933 1.00000
  H1 H 0.15269 0.15269 0.15269 1.00000
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