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PrAg2Se3

Alexandria ALEX

Alex-ID: agm017928074 · Space group: C2/m (#12)

Basic Information

Formula
PrAg2Se3
Alex-ID
agm017928074
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
293.10
ų
Cell a
7.2808
Å
Cell b
7.2808
Å
Cell c
6.8457
Å
α angle
79.59
°
β angle
100.41
°
γ angle
60.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrAg2Se3
Pr
2.00 · 16.7%
Ag
4.00 · 33.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1337
eV/atom
Formation energy
-0.7202
eV/atom
Corrected total energy
-50.5585
eV
Raw total energy
-50.5585
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
7.7770
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2529_spg1

Decomposition

PrSe2 Ag2Se

Computed at

2025-04-14 07:57:09

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: agm017928074).

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 agm017928074
data_agm017928074
_cell_length_a     7.28083
_cell_length_b     7.28083
_cell_length_c     6.84568
_cell_angle_alpha  79.58654
_cell_angle_beta   100.41346
_cell_angle_gamma  60.02089
_cell_volume       293.09639
_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 0.66564 0.66564 0.50000 1.00000
  Pr2 Pr 0.33436 0.33436 0.50000 1.00000
  Ag1 Ag 0.50000 0.50000 0.00000 1.00000
  Ag2 Ag 0.00000 0.00000 0.50000 1.00000
  Ag3 Ag 0.81964 0.81964 0.00000 1.00000
  Ag4 Ag 0.18036 0.18036 0.00000 1.00000
  Se1 Se 0.77773 0.22227 0.75235 1.00000
  Se2 Se 0.22227 0.77773 0.24765 1.00000
  Se3 Se 0.09009 0.59140 0.76165 1.00000
  Se4 Se 0.40860 0.90991 0.76165 1.00000
  Se5 Se 0.59140 0.09009 0.23835 1.00000
  Se6 Se 0.90991 0.40860 0.23835 1.00000
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