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PrSm3Ag4

Alexandria ALEX

Alex-ID: agm017671604 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
PrSm3Ag4
Alex-ID
agm017671604
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
208.06
ų
Cell a
9.1502
Å
Cell b
9.1502
Å
Cell c
9.1502
Å
α angle
33.52
°
β angle
33.52
°
γ angle
33.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrSm3Ag4
Pr
1.00 · 12.5%
Sm
3.00 · 37.5%
Ag
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0041
eV/atom
Formation energy
-0.2669
eV/atom
Corrected total energy
-32.4945
eV
Raw total energy
-32.4945
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0117
eV
DOS at Fermi level
6.9108
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_88_spg166

Decomposition

PrSm2Ag3 SmAg

Computed at

2024-11-03 07:27:27.063346

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: agm017671604).

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 agm017671604
data_agm017671604
_cell_length_a     9.15019
_cell_length_b     9.15019
_cell_length_c     9.15019
_cell_angle_alpha  33.51794
_cell_angle_beta   33.51794
_cell_angle_gamma  33.51794
_cell_volume       208.06330
_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 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.24939 0.24939 0.24939 1.00000
  Sm2 Sm 0.75061 0.75061 0.75061 1.00000
  Sm3 Sm 0.50000 0.50000 0.50000 1.00000
  Ag1 Ag 0.87388 0.87388 0.87388 1.00000
  Ag2 Ag 0.37639 0.37639 0.37639 1.00000
  Ag3 Ag 0.12612 0.12612 0.12612 1.00000
  Ag4 Ag 0.62361 0.62361 0.62361 1.00000
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