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PrEr3Sc

Alexandria ALEX

Alex-ID: agm003706288 · Space group: P2_1/m (#11)

Basic Information

Formula
PrEr3Sc
Alex-ID
agm003706288
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
306.58
ų
Cell a
5.5718
Å
Cell b
6.1817
Å
Cell c
9.4293
Å
α angle
109.27
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrEr3Sc
Pr
2.00 · 20.0%
Er
6.00 · 60.0%
Sc
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0331
eV/atom
Formation energy
0.0310
eV/atom
Corrected total energy
-49.2986
eV
Raw total energy
-49.2986
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
17.9990
Total magnetisation
0.1002
μB

Additional Information

Prototype ID

ABC3_4831_spg36

Decomposition

Pr2Er7 Pr Sc

Computed at

2022-04-17 18:09:30.192002

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: agm003706288).

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 agm003706288
data_agm003706288
_cell_length_a     5.57179
_cell_length_b     6.18173
_cell_length_c     9.42926
_cell_angle_alpha  109.26798
_cell_angle_beta   89.99991
_cell_angle_gamma  89.99995
_cell_volume       306.58253
_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
  Pr1 Pr 0.25000 0.27031 0.20151 1.00000
  Pr2 Pr 0.75000 0.72969 0.79849 1.00000
  Er1 Er 0.75001 0.54766 0.40535 1.00000
  Er2 Er 0.24999 0.45234 0.59465 1.00000
  Er3 Er 0.74999 0.33349 0.99615 1.00000
  Er4 Er 0.25000 0.06334 0.78948 1.00000
  Er5 Er 0.25001 0.66651 0.00385 1.00000
  Er6 Er 0.75000 0.93666 0.21052 1.00000
  Sc1 Sc 0.25001 0.86923 0.40532 1.00000
  Sc2 Sc 0.74999 0.13077 0.59468 1.00000
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