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La3(Nd3Sc)2

Alexandria ALEX

Alex-ID: agm005605604 · Space group: Cmmm (#65)

Basic Information

Formula
La3(Nd3Sc)2
Alex-ID
agm005605604
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
373.96
ų
Cell a
5.8565
Å
Cell b
6.7579
Å
Cell c
12.0070
Å
α angle
77.81
°
β angle
60.83
°
γ angle
64.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3(Nd3Sc)2
La
3.00 · 27.3%
Nd
6.00 · 54.5%
Sc
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1381
eV/atom
Formation energy
0.1333
eV/atom
Corrected total energy
-54.6132
eV
Raw total energy
-54.6132
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.3235
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_385_spg2

Decomposition

La3Nd5 Nd Sc

Computed at

2023-06-12 23:20:11.935421

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: agm005605604).

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 agm005605604
data_agm005605604
_cell_length_a     5.85646
_cell_length_b     6.75788
_cell_length_c     12.00702
_cell_angle_alpha  77.80744
_cell_angle_beta   60.82946
_cell_angle_gamma  64.32245
_cell_volume       373.96019
_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 0.00000 0.00000 0.00000 1.00000
  La2 La 0.29264 0.41471 0.00000 1.00000
  La3 La 0.70736 0.58529 0.00000 1.00000
  Nd1 Nd 0.46948 0.70090 0.68059 1.00000
  Nd2 Nd 0.71385 0.00000 0.78661 1.00000
  Nd3 Nd 0.17038 0.29910 0.68059 1.00000
  Nd4 Nd 0.28615 0.00000 0.21339 1.00000
  Nd5 Nd 0.53052 0.29910 0.31941 1.00000
  Nd6 Nd 0.82962 0.70090 0.31941 1.00000
  Sc1 Sc 0.12732 0.74535 0.50000 1.00000
  Sc2 Sc 0.87268 0.25465 0.50000 1.00000
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