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Pr3Er2

Alexandria ALEX

Alex-ID: agm013495280 · Space group: Immm (#71)

Basic Information

Formula
Pr3Er2
Alex-ID
agm013495280
Elements
2
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
169.19
ų
Cell a
9.6342
Å
Cell b
9.6342
Å
Cell c
9.6342
Å
α angle
158.19
°
β angle
149.34
°
γ angle
37.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Er2
Pr
3.00 · 60.0%
Er
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0205
eV/atom
Formation energy
0.0191
eV/atom
Corrected total energy
-23.3821
eV
Raw total energy
-23.3821
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9432
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B3_369_spg44

Decomposition

Pr2Er7 Pr

Computed at

2025-04-16 03:45:23

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: agm013495280).

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 agm013495280
data_agm013495280
_cell_length_a     9.63419
_cell_length_b     9.63419
_cell_length_c     9.63419
_cell_angle_alpha  158.18600
_cell_angle_beta   149.34457
_cell_angle_gamma  37.94101
_cell_volume       169.18865
_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 0.50000 0.00000 0.50000 1.00000
  Pr2 Pr 0.69776 0.19776 0.50000 1.00000
  Pr3 Pr 0.30224 0.80224 0.50000 1.00000
  Er1 Er 0.09916 0.59916 0.50000 1.00000
  Er2 Er 0.90084 0.40084 0.50000 1.00000
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