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LaPr3Ag4

Alexandria ALEX

Alex-ID: agm012415013 · Space group: R-3m (#166)

Basic Information

Formula
LaPr3Ag4
Alex-ID
agm012415013
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
219.10
ų
Cell a
9.2979
Å
Cell b
9.2979
Å
Cell c
9.2979
Å
α angle
33.58
°
β angle
33.58
°
γ angle
33.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPr3Ag4
La
1.00 · 12.5%
Pr
3.00 · 37.5%
Ag
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0049
eV/atom
Formation energy
-0.2439
eV/atom
Corrected total energy
-32.6354
eV
Raw total energy
-32.6354
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0684
eV
DOS at Fermi level
8.5156
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

AB3C4_1304_spg166

Decomposition

PrAg LaAg

Computed at

2024-07-14 21:46:16.083561

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: agm012415013).

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 agm012415013
data_agm012415013
_cell_length_a     9.29791
_cell_length_b     9.29791
_cell_length_c     9.29791
_cell_angle_alpha  33.58481
_cell_angle_beta   33.58481
_cell_angle_gamma  33.58481
_cell_volume       219.09749
_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
  La1 La 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.24981 0.24981 0.24981 1.00000
  Pr2 Pr 0.75019 0.75019 0.75019 1.00000
  Pr3 Pr 0.50000 0.50000 0.50000 1.00000
  Ag1 Ag 0.87435 0.87435 0.87435 1.00000
  Ag2 Ag 0.37571 0.37571 0.37571 1.00000
  Ag3 Ag 0.12565 0.12565 0.12565 1.00000
  Ag4 Ag 0.62429 0.62429 0.62429 1.00000
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