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La3Nd4Er

Alexandria ALEX

Alex-ID: agm017333847 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
La3Nd4Er
Alex-ID
agm017333847
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
282.20
ų
Cell a
12.4543
Å
Cell b
12.4543
Å
Cell c
6.4084
Å
α angle
75.04
°
β angle
104.96
°
γ angle
162.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Nd4Er
La
3.00 · 37.5%
Nd
4.00 · 50.0%
Er
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0071
eV/atom
Formation energy
0.0001
eV/atom
Corrected total energy
-38.4342
eV
Raw total energy
-38.4342
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0502
eV
DOS at Fermi level
9.6693
Total magnetisation
-0.0007
μB

Additional Information

Prototype ID

AB3C4_350_spg12

Decomposition

La3Nd5 LaNd LaEr2

Computed at

2025-07-01 04:25:42

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: agm017333847).

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 agm017333847
data_agm017333847
_cell_length_a     12.45435
_cell_length_b     12.45435
_cell_length_c     6.40841
_cell_angle_alpha  75.04366
_cell_angle_beta   104.95634
_cell_angle_gamma  162.89666
_cell_volume       282.20372
_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 0.00000 0.00000 0.00000 1.00000
  La2 La 0.74906 0.25094 0.74754 1.00000
  La3 La 0.25094 0.74906 0.25246 1.00000
  Nd1 Nd 0.37534 0.62466 0.04072 1.00000
  Nd2 Nd 0.62466 0.37534 0.95928 1.00000
  Nd3 Nd 0.12319 0.87681 0.45800 1.00000
  Nd4 Nd 0.87681 0.12319 0.54200 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
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