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Y2Er4Sc

Alexandria ALEX

Alex-ID: agm041572005 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
Y2Er4Sc
Alex-ID
agm041572005
Elements
3
Sites
7
Space group
R3m (#160)
Crystal system
trigonal
Volume
212.86
ų
Cell a
19.3947
Å
Cell b
19.3947
Å
Cell c
19.3947
Å
α angle
10.56
°
β angle
10.56
°
γ angle
10.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Er4Sc
Y
2.00 · 28.6%
Er
4.00 · 57.1%
Sc
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0293
eV/atom
Formation energy
0.0240
eV/atom
Corrected total energy
-37.3408
eV
Raw total energy
-37.3408
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
13.1342
Total magnetisation
0.2634
μB

Additional Information

Prototype ID

AB2C4_430_spg160

Decomposition

YEr5 Y5Er Sc

Computed at

2025-04-22 20:51:26

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: agm041572005).

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 agm041572005
data_agm041572005
_cell_length_a     19.39472
_cell_length_b     19.39472
_cell_length_c     19.39472
_cell_angle_alpha  10.56161
_cell_angle_beta   10.56161
_cell_angle_gamma  10.56161
_cell_volume       212.86268
_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 0.61946 0.61946 0.61946 1.00000
  Y2 Y 0.52157 0.52157 0.52157 1.00000
  Er1 Er 0.80601 0.80601 0.80601 1.00000
  Er2 Er 0.90353 0.90353 0.90353 1.00000
  Er3 Er 0.71643 0.71643 0.71643 1.00000
  Er4 Er 0.33532 0.33532 0.33532 1.00000
  Sc1 Sc 0.42787 0.42787 0.42787 1.00000
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