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Pr2Er6Sc5

Alexandria ALEX

Alex-ID: agm005657306 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Pr2Er6Sc5
Alex-ID
agm005657306
Elements
3
Sites
26
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
767.98
ų
Cell a
3.4704
Å
Cell b
11.3971
Å
Cell c
19.4168
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Er6Sc5
Pr
4.00 · 15.4%
Er
12.00 · 46.2%
Sc
10.00 · 38.5%

Energy & Stability

Energy above hull
0.1258
eV/atom
Formation energy
0.1241
eV/atom
Corrected total energy
-133.9787
eV
Raw total energy
-133.9787
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
37.8436
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B5C6_66_spg55

Decomposition

Pr2Er7 Pr Sc

Computed at

2023-06-20 21:29:29.137205

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: agm005657306).

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 agm005657306
data_agm005657306
_cell_length_a     3.47037
_cell_length_b     11.39710
_cell_length_c     19.41682
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       767.97640
_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 0.00000 0.34699 0.28149 1.00000
  Pr2 Pr 0.00000 0.65301 0.71851 1.00000
  Pr3 Pr 0.00000 0.84699 0.21851 1.00000
  Pr4 Pr 0.00000 0.15301 0.78149 1.00000
  Er1 Er 0.00000 0.08726 0.36618 1.00000
  Er2 Er 0.00000 0.91274 0.63382 1.00000
  Er3 Er 0.00000 0.58726 0.13382 1.00000
  Er4 Er 0.00000 0.41274 0.86618 1.00000
  Er5 Er 0.50000 0.32352 0.11874 1.00000
  Er6 Er 0.50000 0.67648 0.88126 1.00000
  Er7 Er 0.50000 0.82352 0.38126 1.00000
  Er8 Er 0.50000 0.17648 0.61874 1.00000
  Er9 Er 0.00000 0.55550 0.42099 1.00000
  Er10 Er 0.00000 0.44450 0.57901 1.00000
  Er11 Er 0.00000 0.05550 0.07901 1.00000
  Er12 Er 0.00000 0.94450 0.92099 1.00000
  Sc1 Sc 0.50000 0.30090 0.45143 1.00000
  Sc2 Sc 0.50000 0.69910 0.54857 1.00000
  Sc3 Sc 0.50000 0.80090 0.04857 1.00000
  Sc4 Sc 0.50000 0.19910 0.95143 1.00000
  Sc5 Sc 0.50000 0.60677 0.27871 1.00000
  Sc6 Sc 0.50000 0.39323 0.72129 1.00000
  Sc7 Sc 0.50000 0.10677 0.22129 1.00000
  Sc8 Sc 0.50000 0.89323 0.77871 1.00000
  Sc9 Sc 0.50000 0.50000 0.00000 1.00000
  Sc10 Sc 0.50000 0.00000 0.50000 1.00000
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