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Hf2AgRh3

Alexandria ALEX

Alex-ID: agm034762642 · Space group: Cmmm (#65)

Basic Information

Formula
Hf2AgRh3
Alex-ID
agm034762642
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
99.64
ų
Cell a
6.8875
Å
Cell b
6.8875
Å
Cell c
3.4999
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2AgRh3
Hf
2.00 · 33.3%
Ag
1.00 · 16.7%
Rh
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0282
eV/atom
Formation energy
-0.7421
eV/atom
Corrected total energy
-49.2653
eV
Raw total energy
-49.2653
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0213
eV
DOS at Fermi level
2.1042
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1938_spg65

Decomposition

Hf2Rh3 Ag

Computed at

2025-04-14 06:12:33

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: agm034762642).

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 agm034762642
data_agm034762642
_cell_length_a     6.88749
_cell_length_b     6.88749
_cell_length_c     3.49995
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.12186
_cell_volume       99.63657
_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 0.65748 0.34252 0.00000 1.00000
  Hf2 Hf 0.34252 0.65748 0.00000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
  Rh2 Rh 0.17213 0.82787 0.50000 1.00000
  Rh3 Rh 0.82787 0.17213 0.50000 1.00000
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