Navigation

HEAS Data Platform · Materials Science Database

HfMn3Rh4

Alexandria ALEX

Alex-ID: agm017753133 · Space group: I4/mmm (#139)

Basic Information

Formula
HfMn3Rh4
Alex-ID
agm017753133
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
120.02
ų
Cell a
6.9441
Å
Cell b
6.9441
Å
Cell c
6.9441
Å
α angle
143.09
°
β angle
143.09
°
γ angle
53.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfMn3Rh4
Hf
1.00 · 12.5%
Mn
3.00 · 37.5%
Rh
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0079
eV/atom
Formation energy
-0.4460
eV/atom
Corrected total energy
-70.4361
eV
Raw total energy
-70.4361
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
5.1212
Total magnetisation
13.5982
μB

Additional Information

Prototype ID

AB3C4_1512_spg5

Decomposition

HfMn2Rh3 MnRh

Computed at

2025-03-12 01:15:26

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: agm017753133).

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 agm017753133
data_agm017753133
_cell_length_a     6.94407
_cell_length_b     6.94407
_cell_length_c     6.94407
_cell_angle_alpha  143.09022
_cell_angle_beta   143.09022
_cell_angle_gamma  53.18992
_cell_volume       120.01602
_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 0.50000 0.50000 0.00000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.75316 0.75316 0.00000 1.00000
  Mn3 Mn 0.24684 0.24684 0.00000 1.00000
  Rh1 Rh 0.87258 0.37258 0.50000 1.00000
  Rh2 Rh 0.12742 0.62742 0.50000 1.00000
  Rh3 Rh 0.62742 0.12742 0.50000 1.00000
  Rh4 Rh 0.37258 0.87258 0.50000 1.00000
Get direct link