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MnGa(H4Rh)2

Alexandria ALEX

Alex-ID: agm007603826 · Space group: P1 (#1)

Basic Information

Formula
MnGa(H4Rh)2
Alex-ID
agm007603826
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
102.63
ų
Cell a
4.6085
Å
Cell b
4.8792
Å
Cell c
5.0606
Å
α angle
95.64
°
β angle
88.15
°
γ angle
115.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnGa(H4Rh)2
Mn
1.00 · 8.3%
Ga
1.00 · 8.3%
H
8.00 · 66.7%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1359
eV/atom
Formation energy
-0.0431
eV/atom
Corrected total energy
-53.3373
eV
Raw total energy
-53.3373
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0479
eV
DOS at Fermi level
1.2674
Total magnetisation
4.0113
μB

Additional Information

Prototype ID

ABC2D8_2092_spg1

Decomposition

MnH2 MnGa2Rh3 H2 H8Rh3

Computed at

2024-03-05 22:41:02.847336

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: agm007603826).

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 agm007603826
data_agm007603826
_cell_length_a     4.60847
_cell_length_b     4.87922
_cell_length_c     5.06063
_cell_angle_alpha  95.63632
_cell_angle_beta   88.14597
_cell_angle_gamma  114.99545
_cell_volume       102.63065
_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 0.94987 0.94628 0.00299 1.00000
  Ga1 Ga 0.68016 0.99038 0.44397 1.00000
  H1 H 0.33551 0.57769 0.41224 1.00000
  H2 H 0.35884 0.30026 0.12661 1.00000
  H3 H 0.46275 0.24819 0.58266 1.00000
  H4 H 0.87671 0.31322 0.16166 1.00000
  H5 H 0.31343 0.88184 0.84625 1.00000
  H6 H 0.07574 0.79970 0.28652 1.00000
  H7 H 0.99893 0.49608 0.79629 1.00000
  H8 H 0.56752 0.58204 0.86391 1.00000
  Rh1 Rh 0.26642 0.61654 0.10510 1.00000
  Rh2 Rh 0.61413 0.24777 0.87181 1.00000
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