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La2Nd3Er2

Alexandria ALEX

Alex-ID: agm008701552 · Space group: C2/m (#12)

Basic Information

Formula
La2Nd3Er2
Alex-ID
agm008701552
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
240.44
ų
Cell a
6.2683
Å
Cell b
6.2683
Å
Cell c
11.0212
Å
α angle
84.42
°
β angle
95.58
°
γ angle
146.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Nd3Er2
La
2.00 · 28.6%
Nd
3.00 · 42.9%
Er
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0292
eV/atom
Formation energy
0.0227
eV/atom
Corrected total energy
-33.1386
eV
Raw total energy
-33.1386
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6262
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_244_spg12

Decomposition

NdEr2 La3Nd5 LaEr2

Computed at

2025-05-02 14:59:56

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: agm008701552).

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 agm008701552
data_agm008701552
_cell_length_a     6.26834
_cell_length_b     6.26834
_cell_length_c     11.02118
_cell_angle_alpha  84.41741
_cell_angle_beta   95.58259
_cell_angle_gamma  146.07367
_cell_volume       240.44090
_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 0.42735 0.57265 0.71710 1.00000
  La2 La 0.57265 0.42735 0.28290 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.14286 0.85714 0.57627 1.00000
  Nd3 Nd 0.85714 0.14286 0.42373 1.00000
  Er1 Er 0.71392 0.28608 0.86205 1.00000
  Er2 Er 0.28608 0.71392 0.13795 1.00000
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