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Pr2Er2Se5

Alexandria ALEX

Alex-ID: agm010044902 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Pr2Er2Se5
Alex-ID
agm010044902
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
250.06
ų
Cell a
10.9475
Å
Cell b
10.9475
Å
Cell c
10.9475
Å
α angle
158.21
°
β angle
149.06
°
γ angle
38.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Er2Se5
Pr
2.00 · 22.2%
Er
2.00 · 22.2%
Se
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0673
eV/atom
Formation energy
-1.8005
eV/atom
Corrected total energy
-52.3513
eV
Raw total energy
-52.3513
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
2.0982
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_967_spg12

Decomposition

Er3Se4 Pr4(ErSe2)11 Pr6ErSe8

Computed at

2024-03-08 00:04:26.745372

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: agm010044902).

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 agm010044902
data_agm010044902
_cell_length_a     10.94751
_cell_length_b     10.94751
_cell_length_c     10.94751
_cell_angle_alpha  158.20553
_cell_angle_beta   149.06497
_cell_angle_gamma  38.16149
_cell_volume       250.06178
_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 0.19921 0.69921 0.50000 1.00000
  Pr2 Pr 0.80079 0.30079 0.50000 1.00000
  Er1 Er 0.59269 0.09269 0.50000 1.00000
  Er2 Er 0.40731 0.90731 0.50000 1.00000
  Se1 Se 0.90255 0.90255 0.00000 1.00000
  Se2 Se 0.09745 0.09745 0.00000 1.00000
  Se3 Se 0.69098 0.69098 0.00000 1.00000
  Se4 Se 0.30902 0.30902 0.00000 1.00000
  Se5 Se 0.50000 0.50000 0.00000 1.00000
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