Navigation

HEAS Data Platform · Materials Science Database

Pr2NdSmAg4

Alexandria ALEX

Alex-ID: agm024444860 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Pr2NdSmAg4
Alex-ID
agm024444860
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
213.10
ų
Cell a
9.2158
Å
Cell b
9.2158
Å
Cell c
9.2158
Å
α angle
33.56
°
β angle
33.56
°
γ angle
33.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2NdSmAg4
Pr
2.00 · 25.0%
Nd
1.00 · 12.5%
Sm
1.00 · 12.5%
Ag
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0049
eV/atom
Formation energy
-0.2517
eV/atom
Corrected total energy
-32.4824
eV
Raw total energy
-32.4824
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0095
eV
DOS at Fermi level
7.8785
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

Nd2SmAg3 PrSmAg2 PrAg

Computed at

2024-11-09 09:19:18.836711

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: agm024444860).

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 agm024444860
data_agm024444860
_cell_length_a     9.21580
_cell_length_b     9.21580
_cell_length_c     9.21580
_cell_angle_alpha  33.56389
_cell_angle_beta   33.56389
_cell_angle_gamma  33.56389
_cell_volume       213.10173
_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 0.75035 0.75035 0.75035 1.00000
  Pr2 Pr 0.24965 0.24965 0.24965 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Ag1 Ag 0.12570 0.12570 0.12570 1.00000
  Ag2 Ag 0.37579 0.37579 0.37579 1.00000
  Ag3 Ag 0.87430 0.87430 0.87430 1.00000
  Ag4 Ag 0.62421 0.62421 0.62421 1.00000
Get direct link