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Ac2La4Er3

Alexandria ALEX

Alex-ID: agm005641387 · Space group: Fmmm (#69)

Basic Information

Formula
Ac2La4Er3
Alex-ID
agm005641387
Elements
3
Sites
9
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
334.14
ų
Cell a
7.0204
Å
Cell b
7.0204
Å
Cell c
8.8931
Å
α angle
99.67
°
β angle
99.67
°
γ angle
125.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2La4Er3
Ac
2.00 · 22.2%
La
4.00 · 44.4%
Er
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1437
eV/atom
Formation energy
0.1391
eV/atom
Corrected total energy
-40.3637
eV
Raw total energy
-40.3637
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.4466
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A2B3C4_280_spg69

Decomposition

La7Er LaEr2 Ac

Computed at

2023-06-27 08:29:23.732215

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: agm005641387).

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 agm005641387
data_agm005641387
_cell_length_a     7.02040
_cell_length_b     7.02040
_cell_length_c     8.89305
_cell_angle_alpha  99.67008
_cell_angle_beta   99.67008
_cell_angle_gamma  125.06034
_cell_volume       334.13945
_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 0.61515 0.61515 0.23029 1.00000
  Ac2 Ac 0.38485 0.38485 0.76971 1.00000
  La1 La 0.33384 0.03876 0.37260 1.00000
  La2 La 0.66616 0.96124 0.62740 1.00000
  La3 La 0.96124 0.66616 0.62740 1.00000
  La4 La 0.03876 0.33384 0.37260 1.00000
  Er1 Er 0.50000 0.00000 0.00000 1.00000
  Er2 Er 0.00000 0.50000 0.00000 1.00000
  Er3 Er 0.00000 0.00000 0.00000 1.00000
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