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La3ErCo2

Alexandria ALEX

Alex-ID: agm005688970 · Space group: C2/m (#12)

Basic Information

Formula
La3ErCo2
Alex-ID
agm005688970
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
342.90
ų
Cell a
4.0549
Å
Cell b
8.6279
Å
Cell c
10.3761
Å
α angle
79.96
°
β angle
78.73
°
γ angle
76.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3ErCo2
La
6.00 · 50.0%
Er
2.00 · 16.7%
Co
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0532
eV/atom
Formation energy
-0.0995
eV/atom
Corrected total energy
-68.3794
eV
Raw total energy
-68.3794
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0448
eV
DOS at Fermi level
12.9972
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_986_spg12

Decomposition

La4Co La5Co2 ErCo

Computed at

2023-08-17 09:34:29.077688

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: agm005688970).

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 agm005688970
data_agm005688970
_cell_length_a     4.05495
_cell_length_b     8.62790
_cell_length_c     10.37613
_cell_angle_alpha  79.96318
_cell_angle_beta   78.73171
_cell_angle_gamma  76.40890
_cell_volume       342.89704
_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
  La1 La 0.05852 0.07554 0.80742 1.00000
  La2 La 0.94148 0.92446 0.19258 1.00000
  La3 La 0.69364 0.67660 0.93612 1.00000
  La4 La 0.30636 0.32340 0.06388 1.00000
  La5 La 0.81942 0.80680 0.55436 1.00000
  La6 La 0.18058 0.19320 0.44564 1.00000
  Er1 Er 0.43941 0.42771 0.69347 1.00000
  Er2 Er 0.56059 0.57229 0.30653 1.00000
  Co1 Co 0.87386 0.37949 0.87279 1.00000
  Co2 Co 0.12614 0.62051 0.12721 1.00000
  Co3 Co 0.62442 0.12669 0.62447 1.00000
  Co4 Co 0.37558 0.87331 0.37553 1.00000
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