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PrEr2

Alexandria ALEX

Alex-ID: agm010195358 · Space group: C2/m (#12)

Basic Information

Formula
PrEr2
Alex-ID
agm010195358
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
193.91
ų
Cell a
6.2040
Å
Cell b
6.2040
Å
Cell c
7.1550
Å
α angle
73.19
°
β angle
106.81
°
γ angle
132.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrEr2
Pr
2.00 · 33.3%
Er
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0275
eV/atom
Formation energy
0.0251
eV/atom
Corrected total energy
-27.6689
eV
Raw total energy
-27.6689
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
7.9028
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_1_spg227

Decomposition

Pr2Er7 Pr

Computed at

2025-04-16 17:20:44

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: agm010195358).

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 agm010195358
data_agm010195358
_cell_length_a     6.20395
_cell_length_b     6.20395
_cell_length_c     7.15498
_cell_angle_alpha  73.19234
_cell_angle_beta   106.80766
_cell_angle_gamma  132.07388
_cell_volume       193.91151
_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 0.16815 0.83185 0.58533 1.00000
  Pr2 Pr 0.83185 0.16815 0.41467 1.00000
  Er1 Er 0.83514 0.16486 0.91843 1.00000
  Er2 Er 0.49780 0.50220 0.24546 1.00000
  Er3 Er 0.50220 0.49780 0.75454 1.00000
  Er4 Er 0.16486 0.83514 0.08157 1.00000
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