Navigation

HEAS Data Platform · Materials Science Database

LaEr3Ag4

Alexandria ALEX

Alex-ID: agm047377250 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
LaEr3Ag4
Alex-ID
agm047377250
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
195.48
ų
Cell a
3.6227
Å
Cell b
3.6227
Å
Cell c
14.8948
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaEr3Ag4
La
1.00 · 12.5%
Er
3.00 · 37.5%
Ag
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0026
eV/atom
Formation energy
-0.3150
eV/atom
Corrected total energy
-32.5406
eV
Raw total energy
-32.5406
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0169
eV
DOS at Fermi level
4.8005
Total magnetisation
0.0046
μB

Additional Information

Prototype ID

AB3C4_1146_spg123

Decomposition

LaEr4Ag5 LaErAg2

Computed at

2024-12-02 19:18:03

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: agm047377250).

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 agm047377250
data_agm047377250
_cell_length_a     3.62272
_cell_length_b     3.62272
_cell_length_c     14.89484
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       195.48192
_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 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.50000 0.50000 0.25810 1.00000
  Er2 Er 0.50000 0.50000 0.50000 1.00000
  Er3 Er 0.50000 0.50000 0.74190 1.00000
  Ag1 Ag 0.00000 0.00000 0.85542 1.00000
  Ag2 Ag 0.00000 0.00000 0.14458 1.00000
  Ag3 Ag 0.00000 0.00000 0.37816 1.00000
  Ag4 Ag 0.00000 0.00000 0.62184 1.00000
Get direct link