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MnGa2H7

Alexandria ALEX

Alex-ID: agm006201038 · Space group: P1 (#1)

Basic Information

Formula
MnGa2H7
Alex-ID
agm006201038
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
89.98
ų
Cell a
4.5284
Å
Cell b
5.9942
Å
Cell c
5.7961
Å
α angle
125.74
°
β angle
54.31
°
γ angle
131.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnGa2H7
H
7.00 · 70.0%
Mn
1.00 · 10.0%
Ga
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0128
eV/atom
Formation energy
-0.0440
eV/atom
Corrected total energy
-38.3467
eV
Raw total energy
-38.3467
eV

Electronic Structure

Indirect band gap
1.7924
eV
Direct band gap
2.0842
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_814_spg8

Decomposition

GaH9 MnGa4 MnH2

Computed at

2023-12-30 22:15:05

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: agm006201038).

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 agm006201038
data_agm006201038
_cell_length_a     4.52841
_cell_length_b     5.99422
_cell_length_c     5.79609
_cell_angle_alpha  125.74019
_cell_angle_beta   54.30888
_cell_angle_gamma  131.96464
_cell_volume       89.97593
_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
  H1 H 0.90777 0.57639 0.26999 1.00000
  H2 H 0.82544 0.97143 0.74852 1.00000
  H3 H 0.35742 0.32134 0.70011 1.00000
  H4 H 0.03894 0.34464 0.27150 1.00000
  H5 H 0.54613 0.90622 0.47648 1.00000
  H6 H 0.49944 0.17543 0.19384 1.00000
  H7 H 0.05148 0.46634 0.82998 1.00000
  Mn1 Mn 0.98541 0.29394 0.00132 1.00000
  Ga1 Ga 0.49433 0.17508 0.83719 1.00000
  Ga2 Ga 0.52603 0.82659 0.13923 1.00000
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