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AcLa5Er

Alexandria ALEX

Alex-ID: agm005757336 · Space group: C2/c (#15)

Basic Information

Formula
AcLa5Er
Alex-ID
agm005757336
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
519.75
ų
Cell a
10.0274
Å
Cell b
6.5861
Å
Cell c
13.1207
Å
α angle
75.74
°
β angle
90.00
°
γ angle
139.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcLa5Er
Ac
2.00 · 14.3%
La
10.00 · 71.4%
Er
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1011
eV/atom
Formation energy
0.0986
eV/atom
Corrected total energy
-65.2367
eV
Raw total energy
-65.2367
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.8415
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_332_spg15

Decomposition

La7Er LaEr2 Ac

Computed at

2023-07-14 10:12:33.950313

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: agm005757336).

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 agm005757336
data_agm005757336
_cell_length_a     10.02739
_cell_length_b     6.58609
_cell_length_c     13.12066
_cell_angle_alpha  75.73609
_cell_angle_beta   90.00000
_cell_angle_gamma  139.57497
_cell_volume       519.74670
_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 0.46258 1.00000 0.25000 1.00000
  Ac2 Ac 0.53742 0.00000 0.75000 1.00000
  La1 La 0.98988 0.41335 0.14462 1.00000
  La2 La 0.77700 0.24606 0.45106 1.00000
  La3 La 0.42347 0.41335 0.64462 1.00000
  La4 La 0.10212 0.00000 0.25000 1.00000
  La5 La 0.53093 0.75394 0.04894 1.00000
  La6 La 0.46907 0.24606 0.95106 1.00000
  La7 La 0.89788 1.00000 0.75000 1.00000
  La8 La 0.57653 0.58665 0.35538 1.00000
  La9 La 0.22300 0.75394 0.54894 1.00000
  La10 La 0.01012 0.58665 0.85538 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.00000 0.00000 0.50000 1.00000
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