Navigation

HEAS Data Platform · Materials Science Database

Er4ScPd2

Alexandria ALEX

Alex-ID: agm024157355 · Space group: C2/m (#12)

Basic Information

Formula
Er4ScPd2
Alex-ID
agm024157355
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
173.08
ų
Cell a
6.3462
Å
Cell b
6.3462
Å
Cell c
8.7102
Å
α angle
64.80
°
β angle
115.20
°
γ angle
146.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er4ScPd2
Er
4.00 · 57.1%
Sc
1.00 · 14.3%
Pd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0257
eV/atom
Formation energy
-0.5339
eV/atom
Corrected total energy
-38.7062
eV
Raw total energy
-38.7062
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.9635
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_234_spg8

Decomposition

Er3Pd Sc2Pd Er2Pd

Computed at

2025-05-28 08:07:49

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: agm024157355).

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 agm024157355
data_agm024157355
_cell_length_a     6.34616
_cell_length_b     6.34616
_cell_length_c     8.71016
_cell_angle_alpha  64.80289
_cell_angle_beta   115.19711
_cell_angle_gamma  146.57862
_cell_volume       173.07509
_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
  Er1 Er 0.11370 0.88630 0.43929 1.00000
  Er2 Er 0.88630 0.11370 0.56071 1.00000
  Er3 Er 0.65323 0.34677 0.81746 1.00000
  Er4 Er 0.34677 0.65323 0.18254 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.66608 0.33392 0.22222 1.00000
  Pd2 Pd 0.33392 0.66608 0.77778 1.00000
Get direct link