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AlFe(H2Rh)2

Alexandria ALEX

Alex-ID: agm007115774 · Space group: I-42m (#121)

Basic Information

Formula
AlFe(H2Rh)2
Alex-ID
agm007115774
Elements
4
Sites
8
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
67.57
ų
Cell a
4.4736
Å
Cell b
4.4736
Å
Cell c
4.4736
Å
α angle
114.35
°
β angle
114.35
°
γ angle
100.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlFe(H2Rh)2
H
4.00 · 50.0%
Rh
2.00 · 25.0%
Fe
1.00 · 12.5%
Al
1.00 · 12.5%

Energy & Stability

Energy above hull
0.2504
eV/atom
Formation energy
-0.0852
eV/atom
Corrected total energy
-40.5519
eV
Raw total energy
-40.5519
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0294
eV
DOS at Fermi level
3.7073
Total magnetisation
3.1023
μB

Additional Information

Prototype ID

ABC2D4_929_spg5

Decomposition

FeH AlRh H2 H8Rh3

Computed at

2024-01-03 01:27:28.418428

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: agm007115774).

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 agm007115774
data_agm007115774
_cell_length_a     4.47359
_cell_length_b     4.47359
_cell_length_c     4.47359
_cell_angle_alpha  114.35223
_cell_angle_beta   114.35217
_cell_angle_gamma  100.09676
_cell_volume       67.56962
_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
  H1 H 0.58580 0.58583 0.62196 1.00000
  H2 H 0.03613 0.41417 1.00000 1.00000
  H3 H 0.41420 0.03615 0.00000 1.00000
  H4 H 0.96387 0.96385 0.37804 1.00000
  Rh1 Rh 0.74997 0.24997 0.50000 1.00000
  Rh2 Rh 0.25003 0.75003 0.50000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
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