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Ac6La3Er2

Alexandria ALEX

Alex-ID: agm005606753 · Space group: P-1 (#2)

Basic Information

Formula
Ac6La3Er2
Alex-ID
agm005606753
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
440.93
ų
Cell a
6.6620
Å
Cell b
8.5684
Å
Cell c
15.8067
Å
α angle
49.58
°
β angle
60.60
°
γ angle
97.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6La3Er2
Ac
6.00 · 54.5%
La
3.00 · 27.3%
Er
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0477
eV/atom
Formation energy
0.0452
eV/atom
Corrected total energy
-48.0617
eV
Raw total energy
-48.0617
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.0363
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C6_212_spg2

Decomposition

La7Er LaEr2 Ac

Computed at

2023-06-13 00:03:45.962452

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: agm005606753).

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 agm005606753
data_agm005606753
_cell_length_a     6.66197
_cell_length_b     8.56841
_cell_length_c     15.80671
_cell_angle_alpha  49.57944
_cell_angle_beta   60.60261
_cell_angle_gamma  97.48086
_cell_volume       440.93401
_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 0.08733 0.63359 0.73541 1.00000
  Ac2 Ac 0.73367 0.08256 0.81924 1.00000
  Ac3 Ac 0.91267 0.36641 0.26459 1.00000
  Ac4 Ac 0.26633 0.91744 0.18076 1.00000
  Ac5 Ac 0.81584 0.72149 0.54924 1.00000
  Ac6 Ac 0.18416 0.27851 0.45076 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
  La2 La 0.55057 0.82787 0.35650 1.00000
  La3 La 0.44943 0.17213 0.64350 1.00000
  Er1 Er 0.64428 0.45786 0.08686 1.00000
  Er2 Er 0.35572 0.54214 0.91314 1.00000
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