Navigation

HEAS Data Platform · Materials Science Database

Y2Ho2ScRh2

Alexandria ALEX

Alex-ID: agm024000805 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Y2Ho2ScRh2
Alex-ID
agm024000805
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
173.07
ų
Cell a
6.1954
Å
Cell b
6.1954
Å
Cell c
8.6270
Å
α angle
66.02
°
β angle
113.98
°
γ angle
144.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Ho2ScRh2
Y
2.00 · 28.6%
Ho
2.00 · 28.6%
Sc
1.00 · 14.3%
Rh
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0387
eV/atom
Formation energy
-0.5691
eV/atom
Corrected total energy
-47.1016
eV
Raw total energy
-47.1016
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5777
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_69_spg12

Decomposition

YHo2Rh Y3Rh HoScRh

Computed at

2025-05-22 19:29:56

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: agm024000805).

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 agm024000805
data_agm024000805
_cell_length_a     6.19545
_cell_length_b     6.19545
_cell_length_c     8.62698
_cell_angle_alpha  66.01750
_cell_angle_beta   113.98250
_cell_angle_gamma  144.70030
_cell_volume       173.06764
_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
  Y1 Y 0.11427 0.88573 0.42717 1.00000
  Y2 Y 0.88573 0.11427 0.57283 1.00000
  Ho1 Ho 0.66423 0.33577 0.81518 1.00000
  Ho2 Ho 0.33577 0.66423 0.18482 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.67009 0.32991 0.22031 1.00000
  Rh2 Rh 0.32991 0.67009 0.77969 1.00000
Get direct link