Navigation

HEAS Data Platform · Materials Science Database

La6NdEr

Alexandria ALEX

Alex-ID: agm070057572 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
La6NdEr
Alex-ID
agm070057572
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
286.96
ų
Cell a
11.0432
Å
Cell b
11.0432
Å
Cell c
5.2554
Å
α angle
76.26
°
β angle
103.74
°
γ angle
152.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6NdEr
La
6.00 · 75.0%
Nd
1.00 · 12.5%
Er
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0263
eV/atom
Formation energy
0.0204
eV/atom
Corrected total energy
-38.7369
eV
Raw total energy
-38.7369
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
15.4981
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC6_255_spg139

Decomposition

La7Er La5Nd LaEr2

Computed at

2025-07-01 04:20:25

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: agm070057572).

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 agm070057572
data_agm070057572
_cell_length_a     11.04317
_cell_length_b     11.04317
_cell_length_c     5.25544
_cell_angle_alpha  76.25564
_cell_angle_beta   103.74436
_cell_angle_gamma  152.49863
_cell_volume       286.96268
_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 0.74879 0.25121 0.74882 1.00000
  La2 La 0.12357 0.87643 0.62354 1.00000
  La3 La 0.62358 0.37642 0.12363 1.00000
  La4 La 0.87643 0.12357 0.37646 1.00000
  La5 La 0.25121 0.74879 0.25118 1.00000
  La6 La 0.37642 0.62358 0.87637 1.00000
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
Get direct link