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La2Nd5Er4

Alexandria ALEX

Alex-ID: agm005644867 · Space group: C2/m (#12)

Basic Information

Formula
La2Nd5Er4
Alex-ID
agm005644867
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
384.55
ų
Cell a
3.6074
Å
Cell b
12.2293
Å
Cell c
9.3122
Å
α angle
107.08
°
β angle
101.17
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Nd5Er4
La
2.00 · 18.2%
Nd
5.00 · 45.5%
Er
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1429
eV/atom
Formation energy
0.1375
eV/atom
Corrected total energy
-50.4561
eV
Raw total energy
-50.4561
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.6834
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B4C5_708_spg12

Decomposition

NdEr2 La3Nd5 LaEr2

Computed at

2023-06-21 21:45:49.196092

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: agm005644867).

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 agm005644867
data_agm005644867
_cell_length_a     3.60745
_cell_length_b     12.22934
_cell_length_c     9.31224
_cell_angle_alpha  107.08230
_cell_angle_beta   101.16838
_cell_angle_gamma  89.99996
_cell_volume       384.55473
_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 0.67964 0.29985 0.35929 1.00000
  La2 La 0.32036 0.70015 0.64071 1.00000
  Nd1 Nd 0.89298 0.48171 0.78597 1.00000
  Nd2 Nd 0.10702 0.51829 0.21403 1.00000
  Nd3 Nd 0.83385 0.98749 0.66770 1.00000
  Nd4 Nd 0.50000 0.00000 0.00000 1.00000
  Nd5 Nd 0.16615 0.01251 0.33230 1.00000
  Er1 Er 0.33072 0.23041 0.66143 1.00000
  Er2 Er 0.00596 0.75251 0.01193 1.00000
  Er3 Er 0.66928 0.76959 0.33857 1.00000
  Er4 Er 0.99404 0.24749 0.98807 1.00000
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