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Pr(ErSc)2

Alexandria ALEX

Alex-ID: agm003392802 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
Pr(ErSc)2
Alex-ID
agm003392802
Elements
3
Sites
10
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
334.06
ų
Cell a
6.2106
Å
Cell b
6.2106
Å
Cell c
11.0731
Å
α angle
96.63
°
β angle
96.63
°
γ angle
126.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(ErSc)2
Pr
2.00 · 20.0%
Er
4.00 · 40.0%
Sc
4.00 · 40.0%

Energy & Stability

Energy above hull
0.5500
eV/atom
Formation energy
0.5485
eV/atom
Corrected total energy
-47.6604
eV
Raw total energy
-47.6603
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.4387
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2_1397_spg70

Decomposition

Pr2Er7 Pr Sc

Computed at

2022-02-11 21:39:47.086261

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: agm003392802).

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 agm003392802
data_agm003392802
_cell_length_a     6.21061
_cell_length_b     6.21061
_cell_length_c     11.07307
_cell_angle_alpha  96.63332
_cell_angle_beta   96.63332
_cell_angle_gamma  126.02168
_cell_volume       334.06433
_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 0.75000 0.25000 0.50000 1.00000
  Pr2 Pr 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.41823 0.58177 0.50000 1.00000
  Er2 Er 0.16823 0.83177 0.00000 1.00000
  Er3 Er 0.08177 0.91823 0.50000 1.00000
  Er4 Er 0.83177 0.16823 0.00000 1.00000
  Sc1 Sc 0.12500 0.37500 0.75000 1.00000
  Sc2 Sc 0.62500 0.37500 0.25000 1.00000
  Sc3 Sc 0.62500 0.37500 0.75000 1.00000
  Sc4 Sc 0.62500 0.87500 0.25000 1.00000
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