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YbAl4Rh

Alexandria ALEX

Alex-ID: agm002196285 · Space group: Pmma (#51)

Basic Information

Formula
YbAl4Rh
Alex-ID
agm002196285
Elements
3
Sites
12
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
221.41
ų
Cell a
4.0650
Å
Cell b
6.9065
Å
Cell c
7.8865
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YbAl4Rh
Yb
2.00 · 16.7%
Rh
2.00 · 16.7%
Al
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0521
eV/atom
Formation energy
-0.6131
eV/atom
Corrected total energy
-55.0764
eV
Raw total energy
-55.0764
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0392
eV
DOS at Fermi level
3.6615
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_6_spg51

Decomposition

Yb2(Al3Rh)3 Al9Rh2 YbAl2

Computed at

2018-07-16 13:50:17

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: agm002196285).

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 agm002196285
data_agm002196285
_cell_length_a     4.06498
_cell_length_b     6.90648
_cell_length_c     7.88652
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       221.41134
_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
  Yb1 Yb 0.00000 0.61128 0.75000 1.00000
  Yb2 Yb 0.00000 0.38872 0.25000 1.00000
  Rh1 Rh 0.00000 0.19255 0.75000 1.00000
  Rh2 Rh 0.00000 0.80745 0.25000 1.00000
  Al1 Al 0.00000 0.00000 0.50000 1.00000
  Al2 Al 0.00000 0.00000 0.00000 1.00000
  Al3 Al 0.50000 0.94940 0.75000 1.00000
  Al4 Al 0.50000 0.05060 0.25000 1.00000
  Al5 Al 0.50000 0.69594 0.06169 1.00000
  Al6 Al 0.50000 0.30406 0.93831 1.00000
  Al7 Al 0.50000 0.69594 0.43831 1.00000
  Al8 Al 0.50000 0.30406 0.56169 1.00000
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