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HoEr2ScCd4

Alexandria ALEX

Alex-ID: agm050339999 · Space group: R-3m (#166)

Basic Information

Formula
HoEr2ScCd4
Alex-ID
agm050339999
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
198.66
ų
Cell a
9.0067
Å
Cell b
9.0067
Å
Cell c
9.0067
Å
α angle
33.54
°
β angle
33.54
°
γ angle
33.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoEr2ScCd4
Ho
1.00 · 12.5%
Er
2.00 · 25.0%
Sc
1.00 · 12.5%
Cd
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0137
eV/atom
Formation energy
-0.2947
eV/atom
Corrected total energy
-26.0877
eV
Raw total energy
-26.0877
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
8.9680
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC2D4_367_spg23

Decomposition

ErCd HoErCd2 ScCd

Computed at

2025-03-09 06:26:42

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: agm050339999).

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 agm050339999
data_agm050339999
_cell_length_a     9.00665
_cell_length_b     9.00665
_cell_length_c     9.00665
_cell_angle_alpha  33.53987
_cell_angle_beta   33.53987
_cell_angle_gamma  33.53987
_cell_volume       198.66059
_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
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.24876 0.24876 0.24876 1.00000
  Er2 Er 0.75124 0.75124 0.75124 1.00000
  Sc1 Sc 0.50000 0.50000 0.50000 1.00000
  Cd1 Cd 0.62289 0.62289 0.62289 1.00000
  Cd2 Cd 0.12647 0.12647 0.12647 1.00000
  Cd3 Cd 0.87353 0.87353 0.87353 1.00000
  Cd4 Cd 0.37711 0.37711 0.37711 1.00000
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