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Mg3H2Rh3

Alexandria ALEX

Alex-ID: agm007256128 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Mg3H2Rh3
Alex-ID
agm007256128
Elements
3
Sites
8
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
97.52
ų
Cell a
7.1310
Å
Cell b
7.1310
Å
Cell c
3.1715
Å
α angle
90.00
°
β angle
90.00
°
γ angle
142.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3H2Rh3
Mg
3.00 · 37.5%
H
2.00 · 25.0%
Rh
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4979
eV/atom
Corrected total energy
-37.3005
eV
Raw total energy
-37.3005
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4846
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_141_spg12

Decomposition

Mg3H2Rh3

Computed at

2024-12-21 13:02:18

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: agm007256128).

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 agm007256128
data_agm007256128
_cell_length_a     7.13105
_cell_length_b     7.13105
_cell_length_c     3.17153
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  142.79531
_cell_volume       97.51903
_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
  Mg1 Mg 0.40334 0.06646 0.00000 1.00000
  Mg2 Mg 0.06646 0.40334 0.00000 1.00000
  Mg3 Mg 0.75224 0.75224 0.00000 1.00000
  H1 H 0.08764 0.91389 0.50000 1.00000
  H2 H 0.91389 0.08764 0.50000 1.00000
  Rh1 Rh 0.55118 0.89198 0.50000 1.00000
  Rh2 Rh 0.27634 0.27634 0.50000 1.00000
  Rh3 Rh 0.89198 0.55118 0.50000 1.00000
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