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K3Pr(ErSe3)2

Alexandria ALEX

Alex-ID: agm033882999 · Space group: C2/m (#12)

Basic Information

Formula
K3Pr(ErSe3)2
Alex-ID
agm033882999
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
361.01
ų
Cell a
10.0651
Å
Cell b
10.0651
Å
Cell c
9.1310
Å
α angle
71.52
°
β angle
108.48
°
γ angle
155.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Pr(ErSe3)2
K
3.00 · 25.0%
Pr
1.00 · 8.3%
Er
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0061
eV/atom
Formation energy
-1.7446
eV/atom
Corrected total energy
-59.0946
eV
Raw total energy
-59.0946
eV

Electronic Structure

Indirect band gap
1.8669
eV
Direct band gap
1.9567
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

KPrSe2 KErSe2

Computed at

2025-02-05 11:12:39

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: agm033882999).

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 agm033882999
data_agm033882999
_cell_length_a     10.06508
_cell_length_b     10.06508
_cell_length_c     9.13098
_cell_angle_alpha  71.52092
_cell_angle_beta   108.47908
_cell_angle_gamma  155.63365
_cell_volume       361.01492
_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
  K1 K 0.50000 0.50000 0.00000 1.00000
  K2 K 0.16575 0.83425 0.33179 1.00000
  K3 K 0.83425 0.16575 0.66821 1.00000
  Pr1 Pr 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.16877 0.83123 0.83639 1.00000
  Er2 Er 0.83123 0.16877 0.16361 1.00000
  Se1 Se 0.66110 0.33890 0.61560 1.00000
  Se2 Se 0.32273 0.67727 0.94400 1.00000
  Se3 Se 0.33890 0.66110 0.38440 1.00000
  Se4 Se 0.98672 0.01328 0.26294 1.00000
  Se5 Se 0.01328 0.98672 0.73706 1.00000
  Se6 Se 0.67727 0.32273 0.05600 1.00000
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