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La5Ce2Er

Alexandria ALEX

Alex-ID: agm069436745 · Space group: I4/mmm (#139)

Basic Information

Formula
La5Ce2Er
Alex-ID
agm069436745
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
272.38
ų
Cell a
7.2664
Å
Cell b
7.2664
Å
Cell c
7.2664
Å
α angle
119.73
°
β angle
119.73
°
γ angle
90.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5Ce2Er
La
5.00 · 62.5%
Ce
2.00 · 25.0%
Er
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0789
eV/atom
Formation energy
0.0767
eV/atom
Corrected total energy
-40.4543
eV
Raw total energy
-40.4543
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
20.4783
Total magnetisation
2.2200
μB

Additional Information

Prototype ID

AB2C5_257_spg139

Decomposition

La7Er Ce LaEr2

Computed at

2025-01-22 18:11:00

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: agm069436745).

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 agm069436745
data_agm069436745
_cell_length_a     7.26635
_cell_length_b     7.26635
_cell_length_c     7.26635
_cell_angle_alpha  119.73099
_cell_angle_beta   119.73099
_cell_angle_gamma  90.46657
_cell_volume       272.38365
_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 0.50000 0.00000 0.00000 1.00000
  La2 La 0.50000 0.50000 0.50000 1.00000
  La3 La 0.00000 0.00000 0.50000 1.00000
  La4 La 0.00000 0.50000 0.00000 1.00000
  La5 La 0.00000 0.00000 0.00000 1.00000
  Ce1 Ce 0.00000 0.50000 0.50000 1.00000
  Ce2 Ce 0.50000 0.00000 0.50000 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
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