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MnGa(H4Os)2

Alexandria ALEX

Alex-ID: agm007472145 · Space group: C2/m (#12)

Basic Information

Formula
MnGa(H4Os)2
Alex-ID
agm007472145
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
98.27
ų
Cell a
5.0673
Å
Cell b
5.0673
Å
Cell c
8.6859
Å
α angle
52.49
°
β angle
52.49
°
γ angle
34.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnGa(H4Os)2
Mn
1.00 · 8.3%
Ga
1.00 · 8.3%
H
8.00 · 66.7%
Os
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2046
eV/atom
Formation energy
0.1523
eV/atom
Corrected total energy
-58.7483
eV
Raw total energy
-58.7483
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
2.1423
Total magnetisation
4.1023
μB

Additional Information

Prototype ID

ABC2D8_369_spg2

Decomposition

MnH2 Ga3Os Os H2

Computed at

2024-03-05 22:57:49.635171

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: agm007472145).

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 agm007472145
data_agm007472145
_cell_length_a     5.06729
_cell_length_b     5.06729
_cell_length_c     8.68590
_cell_angle_alpha  52.48619
_cell_angle_beta   52.48619
_cell_angle_gamma  34.91928
_cell_volume       98.27084
_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 0.00000 0.00000 0.00000 1.00000
  H1 H 0.64643 0.64643 0.32556 1.00000
  H2 H 0.75899 0.75899 0.90307 1.00000
  H3 H 0.35357 0.35357 0.67444 1.00000
  H4 H 0.24101 0.24101 0.09693 1.00000
  H5 H 0.84369 0.39627 0.64669 1.00000
  H6 H 0.15631 0.60373 0.35331 1.00000
  H7 H 0.39627 0.84369 0.64669 1.00000
  H8 H 0.60373 0.15631 0.35331 1.00000
  Os1 Os 0.42511 0.42511 0.81619 1.00000
  Os2 Os 0.57489 0.57489 0.18381 1.00000
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