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Ac6La5Er

Alexandria ALEX

Alex-ID: agm006117901 · Space group: Immm (#71)

Basic Information

Formula
Ac6La5Er
Alex-ID
agm006117901
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
482.50
ų
Cell a
5.4841
Å
Cell b
10.7459
Å
Cell c
10.1701
Å
α angle
121.90
°
β angle
105.65
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6La5Er
Ac
6.00 · 50.0%
Er
1.00 · 8.3%
La
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0284
eV/atom
Formation energy
0.0269
eV/atom
Corrected total energy
-53.5280
eV
Raw total energy
-53.5280
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0086
eV
DOS at Fermi level
21.5652
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

La7Er LaEr2 Ac

Computed at

2023-08-29 13:24:58.622585

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: agm006117901).

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 agm006117901
data_agm006117901
_cell_length_a     5.48410
_cell_length_b     10.74589
_cell_length_c     10.17008
_cell_angle_alpha  121.89646
_cell_angle_beta   105.65135
_cell_angle_gamma  89.98368
_cell_volume       482.49760
_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 0.83435 0.58654 0.66876 1.00000
  Ac2 Ac 0.83441 0.08222 0.66876 1.00000
  Ac3 Ac 0.49993 0.75228 1.00000 1.00000
  Ac4 Ac 0.50007 0.24772 0.00000 1.00000
  Ac5 Ac 0.16559 0.91778 0.33124 1.00000
  Ac6 Ac 0.16565 0.41346 0.33124 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  La1 La 0.66544 0.16544 0.33089 1.00000
  La2 La 0.33364 0.33364 0.66728 1.00000
  La3 La 0.00000 0.50000 0.00000 1.00000
  La4 La 0.66636 0.66636 0.33272 1.00000
  La5 La 0.33456 0.83456 0.66911 1.00000
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