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La2NdEr3

Alexandria ALEX

Alex-ID: agm021199768 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
La2NdEr3
Alex-ID
agm021199768
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
401.60
ų
Cell a
7.1866
Å
Cell b
5.1423
Å
Cell c
10.8675
Å
α angle
90.00
°
β angle
90.53
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2NdEr3
La
4.00 · 33.3%
Nd
2.00 · 16.7%
Er
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0361
eV/atom
Formation energy
0.0282
eV/atom
Corrected total energy
-56.2937
eV
Raw total energy
-56.2937
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0109
eV
DOS at Fermi level
17.6434
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2965_spg15

Decomposition

NdEr2 La3Nd5 LaEr2

Computed at

2025-04-14 02:14:49

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: agm021199768).

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 agm021199768
data_agm021199768
_cell_length_a     7.18662
_cell_length_b     5.14228
_cell_length_c     10.86751
_cell_angle_alpha  90.00000
_cell_angle_beta   90.53132
_cell_angle_gamma  90.00000
_cell_volume       401.59869
_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 0.49879 0.00000 0.33390 1.00000
  La2 La 0.24665 0.50000 0.83073 1.00000
  La3 La 0.75335 0.50000 0.16927 1.00000
  La4 La 0.50121 0.00000 0.66610 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.50000 0.00000 0.00000 1.00000
  Er1 Er 0.24551 0.50000 0.17116 1.00000
  Er2 Er 0.75449 0.50000 0.82884 1.00000
  Er3 Er 0.75541 0.50000 0.50204 1.00000
  Er4 Er 0.00138 0.00000 0.66185 1.00000
  Er5 Er 0.24459 0.50000 0.49796 1.00000
  Er6 Er 0.99862 0.00000 0.33815 1.00000
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