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La3FeAg

Alexandria ALEX

Alex-ID: agm005756020 · Space group: C2/m (#12)

Basic Information

Formula
La3FeAg
Alex-ID
agm005756020
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
284.05
ų
Cell a
8.4017
Å
Cell b
8.4017
Å
Cell c
8.8280
Å
α angle
88.49
°
β angle
88.49
°
γ angle
27.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3FeAg
La
6.00 · 60.0%
Fe
2.00 · 20.0%
Ag
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0610
eV/atom
Formation energy
-0.0574
eV/atom
Corrected total energy
-52.7663
eV
Raw total energy
-52.7663
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0221
eV
DOS at Fermi level
11.3344
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5484_spg12

Decomposition

La5FeAg2 La4Fe Fe

Computed at

2023-07-09 10:06:38.680701

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: agm005756020).

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 agm005756020
data_agm005756020
_cell_length_a     8.40172
_cell_length_b     8.40172
_cell_length_c     8.82796
_cell_angle_alpha  88.49072
_cell_angle_beta   88.49072
_cell_angle_gamma  27.12836
_cell_volume       284.04571
_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 0.55127 0.55127 0.20711 1.00000
  La2 La 0.89896 0.89896 0.43871 1.00000
  La3 La 0.10104 0.10104 0.56129 1.00000
  La4 La 0.44873 0.44873 0.79289 1.00000
  La5 La 0.74320 0.74320 0.80780 1.00000
  La6 La 0.25680 0.25680 0.19220 1.00000
  Fe1 Fe 0.73282 0.73282 0.46315 1.00000
  Fe2 Fe 0.26718 0.26718 0.53685 1.00000
  Ag1 Ag 0.90828 0.90828 0.06431 1.00000
  Ag2 Ag 0.09172 0.09172 0.93569 1.00000
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