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BaHf2Rh

Alexandria ALEX

Alex-ID: agm002880418 · Space group: I4_1/amd (#141)

Basic Information

Formula
BaHf2Rh
Alex-ID
agm002880418
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
278.12
ų
Cell a
5.6798
Å
Cell b
5.6798
Å
Cell c
9.5107
Å
α angle
72.63
°
β angle
72.63
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaHf2Rh
Rh
2.00 · 25.0%
Hf
4.00 · 50.0%
Ba
2.00 · 25.0%

Energy & Stability

Energy above hull
1.0900
eV/atom
Formation energy
0.6158
eV/atom
Corrected total energy
-53.4360
eV
Raw total energy
-53.4360
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.1215
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_139_spg141

Decomposition

Hf2Rh Ba

Computed at

2017-01-26 09:05:12

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: agm002880418).

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 agm002880418
data_agm002880418
_cell_length_a     5.67984
_cell_length_b     5.67984
_cell_length_c     9.51075
_cell_angle_alpha  72.62639
_cell_angle_beta   72.62639
_cell_angle_gamma  90.00000
_cell_volume       278.12300
_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
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
  Rh2 Rh 0.25000 0.75000 0.50000 1.00000
  Hf1 Hf 0.37451 0.12500 0.25000 1.00000
  Hf2 Hf 0.37549 0.62500 0.25000 1.00000
  Hf3 Hf 0.37500 0.62549 0.75000 1.00000
  Hf4 Hf 0.87500 0.62451 0.75000 1.00000
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Ba2 Ba 0.75000 0.25000 0.50000 1.00000
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