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HEAS Data Platform · Materials Science Database

Y8(ErSc)3

Alexandria ALEX

Alex-ID: agm005689750 · Space group: Immm (#71)

Basic Information

Formula
Y8(ErSc)3
Alex-ID
agm005689750
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
427.22
ų
Cell a
5.5260
Å
Cell b
9.4646
Å
Cell c
9.4646
Å
α angle
102.60
°
β angle
73.03
°
γ angle
73.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y8(ErSc)3
Y
8.00 · 57.1%
Er
3.00 · 21.4%
Sc
3.00 · 21.4%

Energy & Stability

Energy above hull
0.1434
eV/atom
Formation energy
0.1384
eV/atom
Corrected total energy
-82.4507
eV
Raw total energy
-82.4507
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
24.2821
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A3B3C8_31_spg71

Decomposition

YEr5 Y5Er Sc

Computed at

2023-06-30 23:29:03.107213

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: agm005689750).

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 agm005689750
data_agm005689750
_cell_length_a     5.52598
_cell_length_b     9.46458
_cell_length_c     9.46457
_cell_angle_alpha  102.60142
_cell_angle_beta   73.03007
_cell_angle_gamma  73.03009
_cell_volume       427.21627
_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 0.65800 0.12213 0.56187 1.00000
  Y2 Y 0.34200 0.87787 0.43813 1.00000
  Y3 Y 0.65800 0.56187 0.12213 1.00000
  Y4 Y 0.34200 0.43813 0.87787 1.00000
  Y5 Y 0.83917 0.76277 0.55875 1.00000
  Y6 Y 0.16083 0.23723 0.44125 1.00000
  Y7 Y 0.83917 0.55875 0.76277 1.00000
  Y8 Y 0.16083 0.44125 0.23723 1.00000
  Er1 Er 0.50000 0.00000 0.00000 1.00000
  Er2 Er 1.00000 0.82441 0.17559 1.00000
  Er3 Er 0.00000 0.17559 0.82441 1.00000
  Sc1 Sc 0.50000 0.50000 0.50000 1.00000
  Sc2 Sc 0.79539 0.20474 0.20474 1.00000
  Sc3 Sc 0.20461 0.79526 0.79526 1.00000
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