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La8Nd2Er3

Alexandria ALEX

Alex-ID: agm005607241 · Space group: C2/m (#12)

Basic Information

Formula
La8Nd2Er3
Alex-ID
agm005607241
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
462.60
ų
Cell a
6.1924
Å
Cell b
11.8837
Å
Cell c
9.0707
Å
α angle
130.92
°
β angle
72.48
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La8Nd2Er3
La
8.00 · 61.5%
Nd
2.00 · 15.4%
Er
3.00 · 23.1%

Energy & Stability

Energy above hull
0.1449
eV/atom
Formation energy
0.1378
eV/atom
Corrected total energy
-60.8608
eV
Raw total energy
-60.8608
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.2160
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A2B3C8_185_spg12

Decomposition

La2Nd La5Nd LaEr2

Computed at

2023-06-16 01:05:33.403424

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: agm005607241).

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 agm005607241
data_agm005607241
_cell_length_a     6.19241
_cell_length_b     11.88369
_cell_length_c     9.07074
_cell_angle_alpha  130.92392
_cell_angle_beta   72.48138
_cell_angle_gamma  89.99997
_cell_volume       462.59997
_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 0.74375 0.41639 0.83278 1.00000
  La2 La 0.25625 0.58361 0.16722 1.00000
  La3 La 0.11618 0.86245 0.72490 1.00000
  La4 La 0.88382 0.13755 0.27510 1.00000
  La5 La 0.34741 0.92465 0.32345 1.00000
  La6 La 0.34741 0.39880 0.32345 1.00000
  La7 La 0.65259 0.60120 0.67655 1.00000
  La8 La 0.65259 0.07535 0.67655 1.00000
  Nd1 Nd 0.67062 0.68675 0.37350 1.00000
  Nd2 Nd 0.32938 0.31325 0.62650 1.00000
  Er1 Er 0.50000 0.00000 0.00000 1.00000
  Er2 Er 0.00000 0.26733 0.00000 1.00000
  Er3 Er 1.00000 0.73267 1.00000 1.00000
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