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Y2Er2Sc5

Alexandria ALEX

Alex-ID: agm003313428 · Space group: Ima2 (#46)

Basic Information

Formula
Y2Er2Sc5
Alex-ID
agm003313428
Elements
3
Sites
18
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
504.66
ų
Cell a
8.2880
Å
Cell b
10.5057
Å
Cell c
8.8520
Å
α angle
126.40
°
β angle
117.91
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Er2Sc5
Y
4.00 · 22.2%
Er
4.00 · 22.2%
Sc
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1989
eV/atom
Formation energy
0.1961
eV/atom
Corrected total energy
-103.8884
eV
Raw total energy
-103.8884
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0092
eV
DOS at Fermi level
27.1900
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_413_spg46

Decomposition

YEr5 Y5Er Sc

Computed at

2022-01-22 03:27:52.621308

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: agm003313428).

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 agm003313428
data_agm003313428
_cell_length_a     8.28803
_cell_length_b     10.50567
_cell_length_c     8.85197
_cell_angle_alpha  126.39925
_cell_angle_beta   117.91400
_cell_angle_gamma  90.00000
_cell_volume       504.65555
_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 0.23129 0.58424 0.21070 1.00000
  Y2 Y 0.76871 0.37354 0.78930 1.00000
  Y3 Y 0.47941 0.08424 0.21070 1.00000
  Y4 Y 0.52059 0.87354 0.78930 1.00000
  Er1 Er 1.00000 0.04287 1.00000 1.00000
  Er2 Er 0.50000 0.54287 1.00000 1.00000
  Er3 Er 0.35790 0.42185 0.50000 1.00000
  Er4 Er 0.64210 0.92185 0.50000 1.00000
  Sc1 Sc 0.20901 0.68364 0.80239 1.00000
  Sc2 Sc 0.79099 0.88125 0.19761 1.00000
  Sc3 Sc 0.09338 0.18364 0.80239 1.00000
  Sc4 Sc 0.90662 0.38125 0.19761 1.00000
  Sc5 Sc 0.18609 0.90823 0.25201 1.00000
  Sc6 Sc 0.81391 0.65622 0.74799 1.00000
  Sc7 Sc 0.56592 0.40823 0.25201 1.00000
  Sc8 Sc 0.43408 0.15622 0.74799 1.00000
  Sc9 Sc 0.01485 0.78416 0.50000 1.00000
  Sc10 Sc 0.98515 0.28416 0.50000 1.00000
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