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Mn4GaH2

Alexandria ALEX

Alex-ID: agm096089786 · Space group: Cm (#8)

Basic Information

Formula
Mn4GaH2
Alex-ID
agm096089786
Elements
3
Sites
7
Space group
Cm (#8)
Crystal system
monoclinic
Volume
66.78
ų
Cell a
2.6535
Å
Cell b
3.7579
Å
Cell c
7.1283
Å
α angle
73.31
°
β angle
79.24
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn4GaH2
Mn
4.00 · 57.1%
Ga
1.00 · 14.3%
H
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0925
eV/atom
Formation energy
-0.0265
eV/atom
Corrected total energy
-46.3722
eV
Raw total energy
-46.3722
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
4.0706
Total magnetisation
4.3643
μB

Additional Information

Prototype ID

AB2C4_21_spg44

Decomposition

MnGa2 Mn2H Mn4H3

Computed at

2025-04-10 19:26:26

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: agm096089786).

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 agm096089786
data_agm096089786
_cell_length_a     2.65351
_cell_length_b     3.75794
_cell_length_c     7.12826
_cell_angle_alpha  73.30991
_cell_angle_beta   79.23762
_cell_angle_gamma  89.98499
_cell_volume       66.78122
_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 0.26536 0.28365 0.25387 1.00000
  Mn2 Mn 0.05689 0.08749 0.67212 1.00000
  Mn3 Mn 0.65125 0.71554 0.48373 1.00000
  Mn4 Mn 0.45596 0.49022 0.87395 1.00000
  Ga1 Ga 0.85614 0.88553 0.07262 1.00000
  H1 H 0.04569 0.58951 0.69417 1.00000
  H2 H 0.16871 0.44807 0.44955 1.00000
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