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Hf4RhN

Alexandria ALEX

Alex-ID: agm003737460 · Space group: Pnc2 (#30)

Alexandria Database API

Basic Information

Formula
Hf4RhN
Alex-ID
agm003737460
Elements
3
Sites
12
Space group
Pnc2 (#30)
Crystal system
orthorhombic
Volume
229.11
ų
Cell a
5.2336
Å
Cell b
6.4738
Å
Cell c
6.7622
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf4RhN
Hf
8.00 · 66.7%
Rh
2.00 · 16.7%
N
2.00 · 16.7%

Energy & Stability

Energy above hull
0.3396
eV/atom
Formation energy
-0.6841
eV/atom
Corrected total energy
-118.4445
eV
Raw total energy
-118.4445
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0204
eV
DOS at Fermi level
8.9717
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC4_24_spg30

Decomposition

Hf3RhN Hf6N Hf2Rh

Computed at

2022-04-18 19:00:25.609326

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: agm003737460).

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 agm003737460
data_agm003737460
_cell_length_a     5.23359
_cell_length_b     6.47384
_cell_length_c     6.76219
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       229.11244
_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 0.25088 0.87190 0.12178 1.00000
  Hf2 Hf 0.24516 0.27810 0.87656 1.00000
  Hf3 Hf 0.25484 0.27810 0.37656 1.00000
  Hf4 Hf 0.24912 0.87190 0.62178 1.00000
  Hf5 Hf 0.74516 0.72190 0.37656 1.00000
  Hf6 Hf 0.75088 0.12810 0.62178 1.00000
  Hf7 Hf 0.74912 0.12810 0.12178 1.00000
  Hf8 Hf 0.75484 0.72190 0.87656 1.00000
  Rh1 Rh 0.00000 0.50000 0.12825 1.00000
  Rh2 Rh 0.50000 0.50000 0.62825 1.00000
  N1 N 0.00000 0.00000 0.87506 1.00000
  N2 N 0.50000 0.00000 0.37506 1.00000
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