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Ac2LaAg3

Alexandria ALEX

Alex-ID: agm078797900 · Space group: P-3m1 (#164)

Basic Information

Formula
Ac2LaAg3
Alex-ID
agm078797900
Elements
3
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
180.68
ų
Cell a
5.5492
Å
Cell b
5.5492
Å
Cell c
6.7751
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2LaAg3
Ac
2.00 · 33.3%
La
1.00 · 16.7%
Ag
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0110
eV/atom
Formation energy
-0.2549
eV/atom
Corrected total energy
-23.2276
eV
Raw total energy
-23.2276
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5488
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_5276_spg1

Decomposition

LaAg AcAg

Computed at

2025-04-13 20:53:19

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: agm078797900).

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 agm078797900
data_agm078797900
_cell_length_a     5.54917
_cell_length_b     5.54917
_cell_length_c     6.77508
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       180.67617
_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
  Ac1 Ac 0.33333 0.66667 0.33275 1.00000
  Ac2 Ac 0.66667 0.33333 0.66725 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.33333 0.66667 0.84210 1.00000
  Ag2 Ag 0.66667 0.33333 0.15790 1.00000
  Ag3 Ag 0.00000 0.00000 0.50000 1.00000
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