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La2PrAg3

Alexandria ALEX

Alex-ID: agm013970909 · Space group: Cmmm (#65)

Basic Information

Formula
La2PrAg3
Alex-ID
agm013970909
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
332.23
ų
Cell a
3.7723
Å
Cell b
5.4175
Å
Cell c
16.2565
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2PrAg3
La
4.00 · 33.3%
Pr
2.00 · 16.7%
Ag
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0037
eV/atom
Formation energy
-0.2516
eV/atom
Corrected total energy
-49.4045
eV
Raw total energy
-49.4045
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
11.3697
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

AB2C3_425_spg71

Decomposition

PrAg LaAg

Computed at

2024-10-02 13:52:27.436463

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: agm013970909).

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 agm013970909
data_agm013970909
_cell_length_a     3.77231
_cell_length_b     5.41752
_cell_length_c     16.25653
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       332.22751
_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 0.50005 0.00000 0.66704 1.00000
  La2 La 0.50005 0.00000 0.33296 1.00000
  La3 La 0.49995 0.50000 0.16704 1.00000
  La4 La 0.49995 0.50000 0.83296 1.00000
  Pr1 Pr 0.49909 0.50000 0.50000 1.00000
  Pr2 Pr 0.50091 0.00000 0.00000 1.00000
  Ag1 Ag 0.99932 0.50000 0.66439 1.00000
  Ag2 Ag 0.99953 0.00000 0.50000 1.00000
  Ag3 Ag 0.99932 0.50000 0.33561 1.00000
  Ag4 Ag 0.00068 0.00000 0.16439 1.00000
  Ag5 Ag 0.00047 0.50000 0.00000 1.00000
  Ag6 Ag 0.00068 0.00000 0.83561 1.00000
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