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La5Nd2Er

Alexandria ALEX

Alex-ID: agm046345481 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
La5Nd2Er
Alex-ID
agm046345481
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
284.89
ų
Cell a
7.3840
Å
Cell b
7.3840
Å
Cell c
7.3840
Å
α angle
119.95
°
β angle
119.95
°
γ angle
90.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5Nd2Er
La
5.00 · 62.5%
Nd
2.00 · 25.0%
Er
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0187
eV/atom
Formation energy
0.0115
eV/atom
Corrected total energy
-38.6531
eV
Raw total energy
-38.6531
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
12.4848
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_414_spg107

Decomposition

La2Nd La5Nd LaEr2

Computed at

2025-03-05 05:03:56

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: agm046345481).

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 agm046345481
data_agm046345481
_cell_length_a     7.38397
_cell_length_b     7.38397
_cell_length_c     7.38397
_cell_angle_alpha  119.95154
_cell_angle_beta   119.95154
_cell_angle_gamma  90.08395
_cell_volume       284.88624
_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 0.50000 0.00000 0.00000 1.00000
  La2 La 0.50000 0.50000 0.50000 1.00000
  La3 La 0.00000 0.00000 0.50000 1.00000
  La4 La 0.00000 0.50000 0.00000 1.00000
  La5 La 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.00000 0.50000 0.50000 1.00000
  Nd2 Nd 0.50000 0.00000 0.50000 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
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