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PrEr2Se3

Alexandria ALEX

Alex-ID: agm012053483 · Space group: C2/m (#12)

Basic Information

Formula
PrEr2Se3
Alex-ID
agm012053483
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
295.45
ų
Cell a
7.0863
Å
Cell b
7.0863
Å
Cell c
7.2040
Å
α angle
80.61
°
β angle
80.61
°
γ angle
120.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrEr2Se3
Pr
2.00 · 16.7%
Er
4.00 · 33.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0117
eV/atom
Formation energy
-1.7426
eV/atom
Corrected total energy
-69.6746
eV
Raw total energy
-69.6746
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0123
eV
DOS at Fermi level
5.3382
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3_144_spg12

Decomposition

Pr2Er3Se5 ErSe

Computed at

2024-06-01 15:43:10.062696

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: agm012053483).

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 agm012053483
data_agm012053483
_cell_length_a     7.08626
_cell_length_b     7.08626
_cell_length_c     7.20405
_cell_angle_alpha  80.60653
_cell_angle_beta   80.60653
_cell_angle_gamma  120.19013
_cell_volume       295.45422
_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 0.33228 0.66772 0.50000 1.00000
  Pr2 Pr 0.66772 0.33228 0.50000 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Er2 Er 0.00000 0.00000 0.50000 1.00000
  Er3 Er 0.17425 0.82575 0.00000 1.00000
  Er4 Er 0.82575 0.17425 0.00000 1.00000
  Se1 Se 0.23160 0.23160 0.76701 1.00000
  Se2 Se 0.76840 0.76840 0.23299 1.00000
  Se3 Se 0.91256 0.59194 0.76194 1.00000
  Se4 Se 0.59194 0.91256 0.76194 1.00000
  Se5 Se 0.40806 0.08744 0.23806 1.00000
  Se6 Se 0.08744 0.40806 0.23806 1.00000
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