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Er3ScPt3

Alexandria ALEX

Alex-ID: agm003544239 · Space group: C2/m (#12)

Basic Information

Formula
Er3ScPt3
Alex-ID
agm003544239
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
320.08
ų
Cell a
6.9197
Å
Cell b
6.9197
Å
Cell c
6.7682
Å
α angle
84.23
°
β angle
84.23
°
γ angle
85.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3ScPt3
Er
6.00 · 42.9%
Sc
2.00 · 14.3%
Pt
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1379
eV/atom
Formation energy
-1.0262
eV/atom
Corrected total energy
-90.9351
eV
Raw total energy
-90.9351
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0451
eV
DOS at Fermi level
10.9133
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_290_spg12

Decomposition

ErSc3Pt2 Er5Pt3 ErPt

Computed at

2022-04-04 09:01:03.776769

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: agm003544239).

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 agm003544239
data_agm003544239
_cell_length_a     6.91968
_cell_length_b     6.91968
_cell_length_c     6.76821
_cell_angle_alpha  84.23074
_cell_angle_beta   84.23074
_cell_angle_gamma  85.60478
_cell_volume       320.07558
_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 0.69680 0.69680 0.49397 1.00000
  Er2 Er 0.19107 0.80893 0.50000 1.00000
  Er3 Er 0.80893 0.19107 0.50000 1.00000
  Er4 Er 0.27801 0.72199 0.00000 1.00000
  Er5 Er 0.72199 0.27801 0.00000 1.00000
  Er6 Er 0.30320 0.30320 0.50603 1.00000
  Sc1 Sc 0.77828 0.77828 0.95424 1.00000
  Sc2 Sc 0.22172 0.22172 0.04576 1.00000
  Pt1 Pt 0.94700 0.94700 0.20902 1.00000
  Pt2 Pt 0.99323 0.50051 0.74954 1.00000
  Pt3 Pt 0.50051 0.99323 0.74954 1.00000
  Pt4 Pt 0.00677 0.49949 0.25046 1.00000
  Pt5 Pt 0.49949 0.00677 0.25046 1.00000
  Pt6 Pt 0.05300 0.05300 0.79098 1.00000
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