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Ac4La2Er3

Alexandria ALEX

Alex-ID: agm005641395 · Space group: C2/m (#12)

Basic Information

Formula
Ac4La2Er3
Alex-ID
agm005641395
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
343.10
ų
Cell a
6.5101
Å
Cell b
6.5101
Å
Cell c
11.2895
Å
α angle
106.35
°
β angle
106.35
°
γ angle
48.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4La2Er3
Ac
4.00 · 44.4%
La
2.00 · 22.2%
Er
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0585
eV/atom
Formation energy
0.0541
eV/atom
Corrected total energy
-39.4901
eV
Raw total energy
-39.4901
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.1399
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C4_847_spg12

Decomposition

La7Er LaEr2 Ac

Computed at

2023-06-30 20:34:53.873082

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: agm005641395).

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 agm005641395
data_agm005641395
_cell_length_a     6.51009
_cell_length_b     6.51014
_cell_length_c     11.28948
_cell_angle_alpha  106.34945
_cell_angle_beta   106.35013
_cell_angle_gamma  48.94250
_cell_volume       343.09818
_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 0.66604 0.66614 0.88732 1.00000
  Ac2 Ac 0.00723 0.00708 0.33571 1.00000
  Ac3 Ac 0.99277 0.99292 0.66429 1.00000
  Ac4 Ac 0.33396 0.33386 0.11268 1.00000
  La1 La 0.32952 0.32977 0.77208 1.00000
  La2 La 0.67048 0.67023 0.22792 1.00000
  Er1 Er 0.33635 0.33642 0.44935 1.00000
  Er2 Er 0.00000 0.00000 0.00000 1.00000
  Er3 Er 0.66365 0.66358 0.55065 1.00000
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