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La3CoAg2

Alexandria ALEX

Alex-ID: agm033723053 · Space group: I4/mmm (#139)

Basic Information

Formula
La3CoAg2
Alex-ID
agm033723053
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
164.04
ų
Cell a
10.5450
Å
Cell b
10.5450
Å
Cell c
10.5450
Å
α angle
158.03
°
β angle
158.03
°
γ angle
31.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3CoAg2
La
3.00 · 50.0%
Co
1.00 · 16.7%
Ag
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0873
eV/atom
Formation energy
-0.1348
eV/atom
Corrected total energy
-28.4172
eV
Raw total energy
-28.4172
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0413
eV
DOS at Fermi level
3.6738
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1990_spg44

Decomposition

La3CoAg LaCo LaAg2

Computed at

2025-04-13 18:41:54

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: agm033723053).

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 agm033723053
data_agm033723053
_cell_length_a     10.54497
_cell_length_b     10.54497
_cell_length_c     10.54497
_cell_angle_alpha  158.02720
_cell_angle_beta   158.02720
_cell_angle_gamma  31.27084
_cell_volume       164.04275
_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
  La2 La 0.36594 0.36594 0.00000 1.00000
  La3 La 0.63406 0.63406 0.00000 1.00000
  Co1 Co 0.50000 0.50000 0.00000 1.00000
  Ag1 Ag 0.21024 0.21024 0.00000 1.00000
  Ag2 Ag 0.78976 0.78976 0.00000 1.00000
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