Navigation

HEAS Data Platform · Materials Science Database

Y5(Er3Sc)2

Alexandria ALEX

Alex-ID: agm005649212 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Y5(Er3Sc)2
Alex-ID
agm005649212
Elements
3
Sites
26
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
794.70
ų
Cell a
3.5365
Å
Cell b
11.2224
Å
Cell c
20.0233
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y5(Er3Sc)2
Y
10.00 · 38.5%
Er
12.00 · 46.2%
Sc
4.00 · 15.4%

Energy & Stability

Energy above hull
0.0526
eV/atom
Formation energy
0.0474
eV/atom
Corrected total energy
-143.4791
eV
Raw total energy
-143.4791
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
40.6815
Total magnetisation
-0.0060
μB

Additional Information

Prototype ID

A2B5C6_111_spg55

Decomposition

YEr5 Y5Er Sc

Computed at

2023-06-21 02:13:15.054849

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: agm005649212).

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 agm005649212
data_agm005649212
_cell_length_a     3.53655
_cell_length_b     11.22241
_cell_length_c     20.02326
_cell_angle_alpha  90.00001
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       794.69551
_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 0.50000 0.43737 0.42195 1.00000
  Y2 Y 0.50000 0.56263 0.57805 1.00000
  Y3 Y 0.50000 0.93737 0.07805 1.00000
  Y4 Y 0.50000 0.06263 0.92195 1.00000
  Y5 Y 0.50000 0.64344 0.27992 1.00000
  Y6 Y 0.50000 0.35656 0.72008 1.00000
  Y7 Y 0.50000 0.14344 0.22008 1.00000
  Y8 Y 0.50000 0.85656 0.77992 1.00000
  Y9 Y 0.50000 0.50000 0.00000 1.00000
  Y10 Y 0.50000 0.00000 0.50000 1.00000
  Er1 Er 0.00000 0.16553 0.38317 1.00000
  Er2 Er 0.00000 0.83447 0.61683 1.00000
  Er3 Er 0.00000 0.66553 0.11683 1.00000
  Er4 Er 0.00000 0.33447 0.88317 1.00000
  Er5 Er 0.50000 0.41911 0.15491 1.00000
  Er6 Er 0.50000 0.58089 0.84509 1.00000
  Er7 Er 0.50000 0.91911 0.34509 1.00000
  Er8 Er 0.50000 0.08089 0.65491 1.00000
  Er9 Er 0.00000 0.71961 0.44458 1.00000
  Er10 Er 0.00000 0.28039 0.55542 1.00000
  Er11 Er 0.00000 0.21961 0.05542 1.00000
  Er12 Er 0.00000 0.78039 0.94458 1.00000
  Sc1 Sc 0.00000 0.38326 0.28596 1.00000
  Sc2 Sc 0.00000 0.61674 0.71404 1.00000
  Sc3 Sc 0.00000 0.88326 0.21404 1.00000
  Sc4 Sc 0.00000 0.11674 0.78596 1.00000
Get direct link