Navigation

HEAS Data Platform · Materials Science Database

ErSc3Pt2

Alexandria ALEX

Alex-ID: agm005603882 · Space group: Pmc2_1 (#26)

Basic Information

Formula
ErSc3Pt2
Alex-ID
agm005603882
Elements
3
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
256.79
ų
Cell a
4.5376
Å
Cell b
6.7855
Å
Cell c
8.3401
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErSc3Pt2
Er
2.00 · 16.7%
Sc
6.00 · 50.0%
Pt
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.9804
eV/atom
Corrected total energy
-83.2317
eV
Raw total energy
-83.2317
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0643
eV
DOS at Fermi level
13.0200
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_208_spg26

Decomposition

ErSc3Pt2

Computed at

2023-08-29 21:46:41.158852

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: agm005603882).

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 agm005603882
data_agm005603882
_cell_length_a     4.53761
_cell_length_b     6.78553
_cell_length_c     8.34009
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       256.79187
_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 0.50000 0.51430 0.57495 1.00000
  Er2 Er 0.50000 0.01430 0.42505 1.00000
  Sc1 Sc 0.00000 0.48501 0.92336 1.00000
  Sc2 Sc 0.00000 0.98501 0.07664 1.00000
  Sc3 Sc 0.50000 0.64552 0.16809 1.00000
  Sc4 Sc 0.50000 0.14552 0.83191 1.00000
  Sc5 Sc 0.00000 0.35649 0.31692 1.00000
  Sc6 Sc 0.00000 0.85649 0.68308 1.00000
  Pt1 Pt 0.50000 0.74703 0.85120 1.00000
  Pt2 Pt 0.50000 0.24703 0.14880 1.00000
  Pt3 Pt 0.00000 0.25166 0.65330 1.00000
  Pt4 Pt 0.00000 0.75166 0.34670 1.00000
Get direct link