Navigation

HEAS Data Platform · Materials Science Database

La2Pr2NdAg2

Alexandria ALEX

Alex-ID: agm024491526 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
La2Pr2NdAg2
Alex-ID
agm024491526
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
216.48
ų
Cell a
6.7665
Å
Cell b
6.7665
Å
Cell c
8.9610
Å
α angle
80.49
°
β angle
99.51
°
γ angle
147.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Pr2NdAg2
La
2.00 · 28.6%
Pr
2.00 · 28.6%
Nd
1.00 · 14.3%
Ag
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0138
eV/atom
Formation energy
-0.1362
eV/atom
Corrected total energy
-30.8508
eV
Raw total energy
-30.8508
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4787
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_46_spg12

Decomposition

LaAg La3Pr5 Pr NdAg

Computed at

2025-04-29 23:18:40

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: agm024491526).

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 agm024491526
data_agm024491526
_cell_length_a     6.76645
_cell_length_b     6.76645
_cell_length_c     8.96100
_cell_angle_alpha  80.48660
_cell_angle_beta   99.51340
_cell_angle_gamma  147.61345
_cell_volume       216.47763
_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 0.87765 0.12235 0.55017 1.00000
  La2 La 0.12235 0.87765 0.44983 1.00000
  Pr1 Pr 0.26153 0.73847 0.83502 1.00000
  Pr2 Pr 0.73847 0.26153 0.16498 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.44091 0.55909 0.25604 1.00000
  Ag2 Ag 0.55909 0.44091 0.74396 1.00000
Get direct link