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La(Nd2Er)2

Alexandria ALEX

Alex-ID: agm012808602 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
La(Nd2Er)2
Alex-ID
agm012808602
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
239.89
ų
Cell a
20.3640
Å
Cell b
20.3640
Å
Cell c
20.3640
Å
α angle
10.42
°
β angle
10.42
°
γ angle
10.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(Nd2Er)2
La
1.00 · 14.3%
Nd
4.00 · 57.1%
Er
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0304
eV/atom
Formation energy
0.0262
eV/atom
Corrected total energy
-32.9594
eV
Raw total energy
-32.9594
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0518
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_947_spg166

Decomposition

NdEr2 La3Nd5 Nd

Computed at

2024-12-11 10:06:33.251122

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: agm012808602).

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 agm012808602
data_agm012808602
_cell_length_a     20.36397
_cell_length_b     20.36397
_cell_length_c     20.36397
_cell_angle_alpha  10.42004
_cell_angle_beta   10.42004
_cell_angle_gamma  10.42004
_cell_volume       239.89078
_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
  Nd1 Nd 0.61800 0.61800 0.61800 1.00000
  Nd2 Nd 0.90294 0.90294 0.90294 1.00000
  Nd3 Nd 0.38200 0.38200 0.38200 1.00000
  Nd4 Nd 0.09706 0.09706 0.09706 1.00000
  Er1 Er 0.81084 0.81084 0.81084 1.00000
  Er2 Er 0.18916 0.18916 0.18916 1.00000
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