Navigation

HEAS Data Platform · Materials Science Database

Mg2NbRh3

Alexandria ALEX

Alex-ID: agm021013789 · Space group: Cmmm (#65)

Basic Information

Formula
Mg2NbRh3
Alex-ID
agm021013789
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
187.34
ų
Cell a
7.0756
Å
Cell b
7.0756
Å
Cell c
6.2235
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2NbRh3
Mg
4.00 · 33.3%
Nb
2.00 · 16.7%
Rh
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5806
eV/atom
Corrected total energy
-77.5939
eV
Raw total energy
-77.5939
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
4.6125
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1177_spg12

Decomposition

Mg2NbRh3

Computed at

2024-11-10 08:55:10.645807

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: agm021013789).

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 agm021013789
data_agm021013789
_cell_length_a     7.07555
_cell_length_b     7.07555
_cell_length_c     6.22354
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.03948
_cell_volume       187.33703
_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 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.00000 0.00000 0.50000 1.00000
  Mg3 Mg 0.33233 0.66767 0.50000 1.00000
  Mg4 Mg 0.66767 0.33233 0.50000 1.00000
  Nb1 Nb 0.33971 0.66029 0.00000 1.00000
  Nb2 Nb 0.66029 0.33971 0.00000 1.00000
  Rh1 Rh 0.82979 0.17021 0.76075 1.00000
  Rh2 Rh 0.50000 0.50000 0.24964 1.00000
  Rh3 Rh 0.17021 0.82979 0.23925 1.00000
  Rh4 Rh 0.82979 0.17021 0.23925 1.00000
  Rh5 Rh 0.17021 0.82979 0.76075 1.00000
  Rh6 Rh 0.50000 0.50000 0.75036 1.00000
Get direct link