Navigation

HEAS Data Platform · Materials Science Database

Pr(Er2Sc)3

Alexandria ALEX

Alex-ID: agm006019073 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Pr(Er2Sc)3
Alex-ID
agm006019073
Elements
3
Sites
20
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
588.56
ų
Cell a
3.4734
Å
Cell b
14.2658
Å
Cell c
12.6856
Å
α angle
108.86
°
β angle
82.12
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(Er2Sc)3
Pr
2.00 · 10.0%
Er
12.00 · 60.0%
Sc
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0446
eV/atom
Formation energy
0.0426
eV/atom
Corrected total energy
-101.4584
eV
Raw total energy
-101.4584
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
35.0609
Total magnetisation
2.2729
μB

Additional Information

Prototype ID

AB3C6_1497_spg12

Decomposition

Pr2Er7 PrEr8 Sc

Computed at

2023-09-21 17:08:33

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: agm006019073).

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 agm006019073
data_agm006019073
_cell_length_a     3.47337
_cell_length_b     14.26576
_cell_length_c     12.68563
_cell_angle_alpha  108.86144
_cell_angle_beta   82.11893
_cell_angle_gamma  90.01916
_cell_volume       588.55558
_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 0.28484 0.30059 0.93193 1.00000
  Pr2 Pr 0.71516 0.69941 0.06807 1.00000
  Er1 Er 0.52845 0.31552 0.44303 1.00000
  Er2 Er 0.47155 0.68448 0.55697 1.00000
  Er3 Er 0.22619 0.90891 0.04687 1.00000
  Er4 Er 0.77381 0.09109 0.95313 1.00000
  Er5 Er 0.97711 0.90023 0.54580 1.00000
  Er6 Er 0.02289 0.09977 0.45420 1.00000
  Er7 Er 0.09438 0.69911 0.31195 1.00000
  Er8 Er 0.90562 0.30089 0.68805 1.00000
  Er9 Er 0.32042 0.51428 0.85674 1.00000
  Er10 Er 0.67958 0.48572 0.14326 1.00000
  Er11 Er 0.15766 0.27598 0.18590 1.00000
  Er12 Er 0.84234 0.72402 0.81410 1.00000
  Sc1 Sc 0.39878 0.09930 0.70209 1.00000
  Sc2 Sc 0.60122 0.90070 0.29791 1.00000
  Sc3 Sc 0.06280 0.49498 0.37604 1.00000
  Sc4 Sc 0.93720 0.50502 0.62396 1.00000
  Sc5 Sc 0.36361 0.90845 0.77305 1.00000
  Sc6 Sc 0.63639 0.09155 0.22695 1.00000
Get direct link