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Sr3La2Er

Alexandria ALEX

Alex-ID: agm020187631 · Space group: C2/m (#12)

Basic Information

Formula
Sr3La2Er
Alex-ID
agm020187631
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
525.32
ų
Cell a
11.5142
Å
Cell b
11.5142
Å
Cell c
13.1305
Å
α angle
62.68
°
β angle
117.32
°
γ angle
160.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3La2Er
Sr
6.00 · 50.0%
La
4.00 · 33.3%
Er
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1011
eV/atom
Formation energy
0.0987
eV/atom
Corrected total energy
-37.7882
eV
Raw total energy
-37.7882
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0223
eV
DOS at Fermi level
17.8086
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB2C3_4554_spg2

Decomposition

La7Er LaEr2 Sr

Computed at

2025-04-14 23:46:28

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: agm020187631).

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 agm020187631
data_agm020187631
_cell_length_a     11.51424
_cell_length_b     11.51424
_cell_length_c     13.13048
_cell_angle_alpha  62.68365
_cell_angle_beta   117.31635
_cell_angle_gamma  160.05891
_cell_volume       525.32423
_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
  Sr1 Sr 0.24532 0.75468 0.35876 1.00000
  Sr2 Sr 0.07227 0.92773 0.41924 1.00000
  Sr3 Sr 0.39011 0.60989 0.26428 1.00000
  Sr4 Sr 0.75468 0.24532 0.64124 1.00000
  Sr5 Sr 0.60989 0.39011 0.73572 1.00000
  Sr6 Sr 0.92773 0.07227 0.58076 1.00000
  La1 La 0.28405 0.71595 0.92731 1.00000
  La2 La 0.71595 0.28405 0.07269 1.00000
  La3 La 0.94074 0.05926 0.05356 1.00000
  La4 La 0.05926 0.94074 0.94644 1.00000
  Er1 Er 0.41247 0.58753 0.81954 1.00000
  Er2 Er 0.58753 0.41247 0.18046 1.00000
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