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LaNdErSc

Alexandria ALEX

Alex-ID: agm005188980 · Space group: Cm (#8)

Basic Information

Formula
LaNdErSc
Alex-ID
agm005188980
Elements
4
Sites
4
Space group
Cm (#8)
Crystal system
monoclinic
Volume
128.13
ų
Cell a
3.8351
Å
Cell b
5.7406
Å
Cell c
6.7702
Å
α angle
115.09
°
β angle
73.44
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNdErSc
La
1.00 · 25.0%
Nd
1.00 · 25.0%
Er
1.00 · 25.0%
Sc
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0940
eV/atom
Formation energy
0.0885
eV/atom
Corrected total energy
-20.2404
eV
Raw total energy
-20.2404
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0212
eV
DOS at Fermi level
6.5215
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABCD_222_spg8

Decomposition

NdEr2 La3Nd5 Sc LaEr2

Computed at

2022-08-07 15:38:53.563191

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: agm005188980).

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 agm005188980
data_agm005188980
_cell_length_a     3.83509
_cell_length_b     5.74063
_cell_length_c     6.77020
_cell_angle_alpha  115.08506
_cell_angle_beta   73.43515
_cell_angle_gamma  90.00000
_cell_volume       128.12997
_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 0.41676 0.13677 0.27355 1.00000
  Nd1 Nd 0.65779 0.41059 0.82118 1.00000
  Er1 Er 0.19431 0.87199 0.74398 1.00000
  Sc1 Sc 0.91703 0.64531 0.29062 1.00000
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