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Mg2BHRh6

Alexandria ALEX

Alex-ID: agm007192598 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
Mg2BHRh6
Alex-ID
agm007192598
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
129.69
ų
Cell a
5.6816
Å
Cell b
5.6816
Å
Cell c
5.6816
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2BHRh6
Mg
2.00 · 20.0%
B
1.00 · 10.0%
H
1.00 · 10.0%
Rh
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3932
eV/atom
Corrected total energy
-61.1467
eV
Raw total energy
-61.1467
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0680
eV
DOS at Fermi level
7.5982
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_2280_spg8

Decomposition

Mg2BHRh6

Computed at

2024-04-07 08:35:45

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: agm007192598).

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 agm007192598
data_agm007192598
_cell_length_a     5.68162
_cell_length_b     5.68162
_cell_length_c     5.68162
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       129.68827
_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 0.25000 0.25000 0.25000 1.00000
  Mg2 Mg 0.75000 0.75000 0.75000 1.00000
  B1 B 0.50000 0.50000 0.50000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.24358 0.75642 0.75642 1.00000
  Rh2 Rh 0.24358 0.24358 0.75642 1.00000
  Rh3 Rh 0.75642 0.24358 0.24358 1.00000
  Rh4 Rh 0.24358 0.75642 0.24358 1.00000
  Rh5 Rh 0.75642 0.75642 0.24358 1.00000
  Rh6 Rh 0.75642 0.24358 0.75642 1.00000
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