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La3CeNdEr

Alexandria ALEX

Alex-ID: agm020902424 · Space group: Cmcm (#63)

Basic Information

Formula
La3CeNdEr
Alex-ID
agm020902424
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
412.92
ų
Cell a
9.7132
Å
Cell b
9.7132
Å
Cell c
11.8159
Å
α angle
90.00
°
β angle
90.00
°
γ angle
158.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3CeNdEr
La
6.00 · 50.0%
Ce
2.00 · 16.7%
Nd
2.00 · 16.7%
Er
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0494
eV/atom
Formation energy
0.0433
eV/atom
Corrected total energy
-59.5829
eV
Raw total energy
-59.5829
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0138
eV
DOS at Fermi level
23.0120
Total magnetisation
1.9736
μB

Additional Information

Prototype ID

ABCD3_205_spg12

Decomposition

La2Nd La5Nd LaEr2 Ce

Computed at

2025-03-11 11:42:31

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: agm020902424).

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 agm020902424
data_agm020902424
_cell_length_a     9.71322
_cell_length_b     9.71322
_cell_length_c     11.81594
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.25978
_cell_volume       412.91850
_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 0.83486 0.16514 0.49710 1.00000
  La2 La 0.16514 0.83486 0.50290 1.00000
  La3 La 0.16514 0.83486 0.99710 1.00000
  La4 La 0.83486 0.16514 0.00290 1.00000
  La5 La 0.38892 0.61108 0.75000 1.00000
  La6 La 0.61108 0.38892 0.25000 1.00000
  Ce1 Ce 0.50000 0.50000 0.50000 1.00000
  Ce2 Ce 0.50000 0.50000 0.00000 1.00000
  Nd1 Nd 0.05627 0.94373 0.75000 1.00000
  Nd2 Nd 0.94373 0.05627 0.25000 1.00000
  Er1 Er 0.72199 0.27801 0.75000 1.00000
  Er2 Er 0.27801 0.72199 0.25000 1.00000
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