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Pr6Er5Sc2

Alexandria ALEX

Alex-ID: agm005657288 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Pr6Er5Sc2
Alex-ID
agm005657288
Elements
3
Sites
26
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
858.77
ų
Cell a
3.5027
Å
Cell b
10.8621
Å
Cell c
22.5714
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6Er5Sc2
Pr
12.00 · 46.2%
Er
10.00 · 38.5%
Sc
4.00 · 15.4%

Energy & Stability

Energy above hull
0.1593
eV/atom
Formation energy
0.1579
eV/atom
Corrected total energy
-124.2565
eV
Raw total energy
-124.2565
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
37.8904
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B5C6_76_spg55

Decomposition

Pr2Er7 Pr Sc

Computed at

2023-06-20 20:03:56.545786

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: agm005657288).

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 agm005657288
data_agm005657288
_cell_length_a     3.50274
_cell_length_b     10.86208
_cell_length_c     22.57137
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       858.77399
_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 0.13855 0.38451 1.00000
  Pr2 Pr 0.00000 0.86145 0.61549 1.00000
  Pr3 Pr 0.00000 0.63855 0.11549 1.00000
  Pr4 Pr 0.00000 0.36145 0.88451 1.00000
  Pr5 Pr 0.50000 0.33434 0.13948 1.00000
  Pr6 Pr 0.50000 0.66566 0.86052 1.00000
  Pr7 Pr 0.50000 0.83434 0.36052 1.00000
  Pr8 Pr 0.50000 0.16566 0.63948 1.00000
  Pr9 Pr 0.00000 0.53198 0.38721 1.00000
  Pr10 Pr 0.00000 0.46802 0.61279 1.00000
  Pr11 Pr 0.00000 0.03198 0.11279 1.00000
  Pr12 Pr 0.00000 0.96802 0.88721 1.00000
  Er1 Er 0.50000 0.33464 0.49257 1.00000
  Er2 Er 0.50000 0.66536 0.50743 1.00000
  Er3 Er 0.50000 0.83464 0.00743 1.00000
  Er4 Er 0.50000 0.16536 0.99257 1.00000
  Er5 Er 0.50000 0.58509 0.25042 1.00000
  Er6 Er 0.50000 0.41491 0.74958 1.00000
  Er7 Er 0.50000 0.08509 0.24958 1.00000
  Er8 Er 0.50000 0.91491 0.75042 1.00000
  Er9 Er 0.50000 0.50000 0.00000 1.00000
  Er10 Er 0.50000 0.00000 0.50000 1.00000
  Sc1 Sc 0.00000 0.33498 0.27414 1.00000
  Sc2 Sc 0.00000 0.66502 0.72586 1.00000
  Sc3 Sc 0.00000 0.83498 0.22586 1.00000
  Sc4 Sc 0.00000 0.16502 0.77414 1.00000
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