Navigation

HEAS Data Platform · Materials Science Database

HfMg2NbRh4

Alexandria ALEX

Alex-ID: agm039979034 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
HfMg2NbRh4
Alex-ID
agm039979034
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
127.39
ų
Cell a
7.7725
Å
Cell b
7.7725
Å
Cell c
7.7725
Å
α angle
33.50
°
β angle
33.50
°
γ angle
33.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfMg2NbRh4
Hf
1.00 · 12.5%
Mg
2.00 · 25.0%
Nb
1.00 · 12.5%
Rh
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0168
eV/atom
Formation energy
-0.6935
eV/atom
Corrected total energy
-58.1658
eV
Raw total energy
-58.1658
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7817
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_450_spg12

Decomposition

Mg2NbRh3 HfMgRh2 NbRh

Computed at

2024-11-10 08:51:04.825716

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: agm039979034).

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 agm039979034
data_agm039979034
_cell_length_a     7.77252
_cell_length_b     7.77252
_cell_length_c     7.77252
_cell_angle_alpha  33.49922
_cell_angle_beta   33.49922
_cell_angle_gamma  33.49922
_cell_volume       127.39390
_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
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.75021 0.75021 0.75021 1.00000
  Mg2 Mg 0.24979 0.24979 0.24979 1.00000
  Nb1 Nb 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.37671 0.37671 0.37671 1.00000
  Rh2 Rh 0.87317 0.87317 0.87317 1.00000
  Rh3 Rh 0.12683 0.12683 0.12683 1.00000
  Rh4 Rh 0.62329 0.62329 0.62329 1.00000
Get direct link