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Mn(GaH4)2

Alexandria ALEX

Alex-ID: agm007309883 · Space group: C2/m (#12)

Basic Information

Formula
Mn(GaH4)2
Alex-ID
agm007309883
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
115.68
ų
Cell a
5.3189
Å
Cell b
5.3189
Å
Cell c
4.1641
Å
α angle
82.33
°
β angle
82.33
°
γ angle
87.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn(GaH4)2
Mn
1.00 · 9.1%
Ga
2.00 · 18.2%
H
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1271
eV/atom
Formation energy
0.0754
eV/atom
Corrected total energy
-40.3169
eV
Raw total energy
-40.3169
eV

Electronic Structure

Indirect band gap
0.0652
eV
Direct band gap
0.1994
eV
DOS at Fermi level
1.5108
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

AB2C8_3093_spg12

Decomposition

GaH9 MnGa4 MnH2

Computed at

2024-02-09 02:34:47

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: agm007309883).

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 agm007309883
data_agm007309883
_cell_length_a     5.31887
_cell_length_b     5.31887
_cell_length_c     4.16412
_cell_angle_alpha  82.33237
_cell_angle_beta   82.33237
_cell_angle_gamma  87.66057
_cell_volume       115.67561
_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 0.00000 0.00000 0.50000 1.00000
  Ga1 Ga 0.79654 0.79654 0.13949 1.00000
  Ga2 Ga 0.20346 0.20346 0.86051 1.00000
  H1 H 0.91419 0.25481 0.67931 1.00000
  H2 H 0.74519 0.08581 0.32069 1.00000
  H3 H 0.80101 0.80101 0.72527 1.00000
  H4 H 0.19899 0.19899 0.27473 1.00000
  H5 H 0.25481 0.91419 0.67931 1.00000
  H6 H 0.08581 0.74519 0.32069 1.00000
  H7 H 0.59050 0.59050 0.22479 1.00000
  H8 H 0.40950 0.40950 0.77521 1.00000
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