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Pr3Ag3Sb4

Alexandria ALEX

Alex-ID: agm008458792 · Space group: I-43d (#220)

Alexandria Database API

Basic Information

Formula
Pr3Ag3Sb4
Alex-ID
agm008458792
Elements
3
Sites
20
Space group
I-43d (#220)
Crystal system
cubic
Volume
527.38
ų
Cell a
8.8155
Å
Cell b
8.8155
Å
Cell c
8.8155
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Ag3Sb4
Pr
6.00 · 30.0%
Ag
6.00 · 30.0%
Sb
8.00 · 40.0%

Energy & Stability

Energy above hull
0.0490
eV/atom
Formation energy
-0.7007
eV/atom
Corrected total energy
-92.8045
eV
Raw total energy
-92.8045
eV

Electronic Structure

Indirect band gap
0.4438
eV
Direct band gap
0.6185
eV
DOS at Fermi level
0.2862
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4_287_spg24

Decomposition

PrAgSb2 Ag PrSb

Computed at

2024-04-21 05:21:14.186009

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: agm008458792).

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 agm008458792
data_agm008458792
_cell_length_a     8.81553
_cell_length_b     8.81553
_cell_length_c     8.81553
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       527.37940
_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 0.12500 0.87500 0.25000 1.00000
  Pr2 Pr 0.37500 0.62500 0.75000 1.00000
  Pr3 Pr 0.87500 0.25000 0.12500 1.00000
  Pr4 Pr 0.62500 0.75000 0.37500 1.00000
  Pr5 Pr 0.25000 0.12500 0.87500 1.00000
  Pr6 Pr 0.75000 0.37500 0.62500 1.00000
  Ag1 Ag 0.62500 0.37500 0.25000 1.00000
  Ag2 Ag 0.87500 0.12500 0.75000 1.00000
  Ag3 Ag 0.37500 0.25000 0.62500 1.00000
  Ag4 Ag 0.12500 0.75000 0.87500 1.00000
  Ag5 Ag 0.25000 0.62500 0.37500 1.00000
  Ag6 Ag 0.75000 0.87500 0.12500 1.00000
  Sb1 Sb 0.33042 0.33042 0.33042 1.00000
  Sb2 Sb 0.16958 0.50000 0.00000 1.00000
  Sb3 Sb 0.00000 0.16958 0.50000 1.00000
  Sb4 Sb 0.83042 0.83042 0.83042 1.00000
  Sb5 Sb 0.50000 0.00000 0.16958 1.00000
  Sb6 Sb 0.66958 0.50000 0.00000 1.00000
  Sb7 Sb 0.50000 0.00000 0.66958 1.00000
  Sb8 Sb 0.00000 0.66958 0.50000 1.00000
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