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Hf4CuRh3

Alexandria ALEX

Alex-ID: agm017358804 · Space group: Pmm2 (#25)

Alexandria Database API

Basic Information

Formula
Hf4CuRh3
Alex-ID
agm017358804
Elements
3
Sites
8
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
143.17
ų
Cell a
3.2905
Å
Cell b
4.3259
Å
Cell c
10.0583
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf4CuRh3
Hf
4.00 · 50.0%
Cu
1.00 · 12.5%
Rh
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0276
eV/atom
Formation energy
-0.6953
eV/atom
Corrected total energy
-71.5903
eV
Raw total energy
-71.5902
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0107
eV
DOS at Fermi level
4.7540
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1230_spg25

Decomposition

Hf2Cu Hf7Cu10 HfRh

Computed at

2025-03-02 09:26:48

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: agm017358804).

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 agm017358804
data_agm017358804
_cell_length_a     3.29049
_cell_length_b     4.32586
_cell_length_c     10.05828
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       143.17165
_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 0.36130 1.00000
  Hf2 Hf 0.00000 0.50000 0.85584 1.00000
  Hf3 Hf 0.00000 0.00000 0.14231 1.00000
  Hf4 Hf 0.50000 0.00000 0.64188 1.00000
  Cu1 Cu 0.50000 0.50000 0.08508 1.00000
  Rh1 Rh 0.00000 0.50000 0.59323 1.00000
  Rh2 Rh 0.00000 0.00000 0.40286 1.00000
  Rh3 Rh 0.50000 0.00000 0.91752 1.00000
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