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La2Nd2Er

Alexandria ALEX

Alex-ID: agm014029461 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
La2Nd2Er
Alex-ID
agm014029461
Elements
3
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
175.45
ų
Cell a
15.0728
Å
Cell b
15.0728
Å
Cell c
15.0728
Å
α angle
14.04
°
β angle
14.04
°
γ angle
14.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Nd2Er
La
2.00 · 40.0%
Nd
2.00 · 40.0%
Er
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0276
eV/atom
Formation energy
0.0202
eV/atom
Corrected total energy
-23.8617
eV
Raw total energy
-23.8617
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8975
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_523_spg166

Decomposition

La3Nd5 LaNd LaEr2

Computed at

2025-04-14 11:43:16

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: agm014029461).

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 agm014029461
data_agm014029461
_cell_length_a     15.07282
_cell_length_b     15.07282
_cell_length_c     15.07282
_cell_angle_alpha  14.04155
_cell_angle_beta   14.04155
_cell_angle_gamma  14.04155
_cell_volume       175.45051
_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 0.60136 0.60136 0.60136 1.00000
  La2 La 0.39864 0.39864 0.39864 1.00000
  Nd1 Nd 0.20023 0.20023 0.20023 1.00000
  Nd2 Nd 0.79977 0.79977 0.79977 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
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