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Pr3Er(ScSe3)2

Alexandria ALEX

Alex-ID: agm004637862 · Space group: C2/m (#12)

Basic Information

Formula
Pr3Er(ScSe3)2
Alex-ID
agm004637862
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
292.22
ų
Cell a
6.9958
Å
Cell b
6.9958
Å
Cell c
7.2926
Å
α angle
99.20
°
β angle
99.20
°
γ angle
120.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Er(ScSe3)2
Pr
3.00 · 25.0%
Er
1.00 · 8.3%
Sc
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0227
eV/atom
Formation energy
-1.7264
eV/atom
Corrected total energy
-73.2387
eV
Raw total energy
-73.2386
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0108
eV
DOS at Fermi level
5.5328
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Pr4ErSe5 PrErSe2 ScSe

Computed at

2022-06-29 01:24:57.563085

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: agm004637862).

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 agm004637862
data_agm004637862
_cell_length_a     6.99578
_cell_length_b     6.99578
_cell_length_c     7.29259
_cell_angle_alpha  99.19854
_cell_angle_beta   99.19854
_cell_angle_gamma  120.18779
_cell_volume       292.21655
_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 0.16334 0.83666 0.50000 1.00000
  Pr2 Pr 0.83666 0.16334 0.50000 1.00000
  Pr3 Pr 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.33345 0.66655 0.00000 1.00000
  Sc2 Sc 0.66655 0.33345 0.00000 1.00000
  Se1 Se 0.92601 0.58532 0.77762 1.00000
  Se2 Se 0.73223 0.73223 0.21938 1.00000
  Se3 Se 0.07399 0.41468 0.22238 1.00000
  Se4 Se 0.58532 0.92601 0.77762 1.00000
  Se5 Se 0.26777 0.26777 0.78062 1.00000
  Se6 Se 0.41468 0.07399 0.22238 1.00000
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