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Ac2La3Er

Alexandria ALEX

Alex-ID: agm034306039 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Ac2La3Er
Alex-ID
agm034306039
Elements
3
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
230.92
ų
Cell a
3.8294
Å
Cell b
3.8294
Å
Cell c
15.7472
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

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
0.0367
eV/atom
Formation energy
0.0341
eV/atom
Corrected total energy
-27.3574
eV
Raw total energy
-27.3574
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
11.7132
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3_125_spg123

Decomposition

La7Er LaEr2 Ac

Computed at

2025-04-13 16:23:43

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: agm034306039).

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 agm034306039
data_agm034306039
_cell_length_a     3.82937
_cell_length_b     3.82937
_cell_length_c     15.74722
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       230.91894
_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 0.50000 0.50000 0.82585 1.00000
  Ac2 Ac 0.50000 0.50000 0.17415 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
  La2 La 0.00000 0.00000 0.65234 1.00000
  La3 La 0.00000 0.00000 0.34766 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
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