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Pr2GaAgSe5

Alexandria ALEX

Alex-ID: agm005156150 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Pr2GaAgSe5
Alex-ID
agm005156150
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
450.77
ų
Cell a
4.0695
Å
Cell b
9.5161
Å
Cell c
11.9157
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2GaAgSe5
Pr
4.00 · 22.2%
Ga
2.00 · 11.1%
Ag
2.00 · 11.1%
Se
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0570
eV/atom
Formation energy
-1.1980
eV/atom
Corrected total energy
-87.3674
eV
Raw total energy
-87.3674
eV

Electronic Structure

Indirect band gap
0.8386
eV
Direct band gap
0.9614
eV
DOS at Fermi level
-0.1808
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_200_spg36

Decomposition

GaAgSe2 Pr2Se3

Computed at

2023-01-07 20:00:15.207828

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: agm005156150).

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 agm005156150
data_agm005156150
_cell_length_a     4.06953
_cell_length_b     9.51612
_cell_length_c     11.91566
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.34647
_cell_volume       450.77473
_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 0.87305 0.74610 0.79865 1.00000
  Pr2 Pr 0.11832 0.23665 0.68177 1.00000
  Pr3 Pr 0.12695 0.25390 0.29865 1.00000
  Pr4 Pr 0.88168 0.76335 0.18177 1.00000
  Ga1 Ga 0.56911 0.13823 0.95363 1.00000
  Ga2 Ga 0.43089 0.86177 0.45363 1.00000
  Ag1 Ag 0.77483 0.54967 0.52338 1.00000
  Ag2 Ag 0.22517 0.45033 0.02338 1.00000
  Se1 Se 0.36686 0.73373 0.99424 1.00000
  Se2 Se 0.68225 0.36450 0.85294 1.00000
  Se3 Se 0.50182 0.00365 0.77610 1.00000
  Se4 Se 0.28833 0.57666 0.67805 1.00000
  Se5 Se 0.95938 0.91876 0.56520 1.00000
  Se6 Se 0.63314 0.26627 0.49424 1.00000
  Se7 Se 0.31775 0.63550 0.35294 1.00000
  Se8 Se 0.49818 0.99635 0.27610 1.00000
  Se9 Se 0.71167 0.42334 0.17805 1.00000
  Se10 Se 0.04062 0.08124 0.06520 1.00000
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