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Ac2La3Er

Alexandria ALEX

Alex-ID: agm032931744 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Ac2La3Er
Alex-ID
agm032931744
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
230.91
ų
Cell a
8.4661
Å
Cell b
8.4661
Å
Cell c
5.3408
Å
α angle
90.00
°
β angle
90.00
°
γ angle
142.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2La3Er
Ac
2.00 · 33.3%
La
3.00 · 50.0%
Er
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0395
eV/atom
Formation energy
0.0369
eV/atom
Corrected total energy
-27.3408
eV
Raw total energy
-27.3408
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0101
eV
DOS at Fermi level
11.9382
Total magnetisation
-0.0025
μB

Additional Information

Prototype ID

AB2C3_3_spg65

Decomposition

La7Er LaEr2 Ac

Computed at

2025-04-14 02:15:37

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: agm032931744).

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 agm032931744
data_agm032931744
_cell_length_a     8.46606
_cell_length_b     8.46606
_cell_length_c     5.34076
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  142.89948
_cell_volume       230.90774
_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 0.33667 0.66333 0.50000 1.00000
  Ac2 Ac 0.66333 0.33667 0.50000 1.00000
  La1 La 0.83666 0.16334 0.00000 1.00000
  La2 La 0.50000 0.50000 0.00000 1.00000
  La3 La 0.16334 0.83666 0.00000 1.00000
  Er1 Er 0.00000 0.00000 0.50000 1.00000
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