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La(Nd2Sm)2

Alexandria ALEX

Alex-ID: agm005871017 · Space group: P1 (#1)

Basic Information

Formula
La(Nd2Sm)2
Alex-ID
agm005871017
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
493.48
ų
Cell a
8.8114
Å
Cell b
9.0108
Å
Cell c
6.6303
Å
α angle
97.00
°
β angle
109.15
°
γ angle
88.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(Nd2Sm)2
Nd
8.00 · 57.1%
Sm
4.00 · 28.6%
La
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0747
eV/atom
Formation energy
0.0717
eV/atom
Corrected total energy
-65.9235
eV
Raw total energy
-65.9235
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0115
eV
DOS at Fermi level
21.6771
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1100_spg1

Decomposition

La3Nd5 LaNd3Sm4 Nd

Computed at

2023-10-12 19:01:36

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: agm005871017).

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 agm005871017
data_agm005871017
_cell_length_a     8.81136
_cell_length_b     9.01078
_cell_length_c     6.63025
_cell_angle_alpha  97.00262
_cell_angle_beta   109.15414
_cell_angle_gamma  88.71562
_cell_volume       493.48409
_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
  Nd1 Nd 0.66619 0.85827 0.55796 1.00000
  Nd2 Nd 0.45920 0.57659 0.71776 1.00000
  Nd3 Nd 0.43313 0.19335 0.38176 1.00000
  Nd4 Nd 0.87241 0.17203 0.40653 1.00000
  Nd5 Nd 0.00744 0.63790 0.68016 1.00000
  Nd6 Nd 0.81738 0.76707 0.11506 1.00000
  Nd7 Nd 0.16102 0.50617 0.23744 1.00000
  Nd8 Nd 0.57777 0.10257 0.92548 1.00000
  Sm1 Sm 0.60500 0.48520 0.25831 1.00000
  Sm2 Sm 0.23119 0.30397 0.78932 1.00000
  Sm3 Sm 0.80400 0.37870 0.84922 1.00000
  Sm4 Sm 0.37071 0.81669 0.08486 1.00000
  La1 La 0.21310 0.91091 0.52812 1.00000
  La2 La 0.03147 0.04059 0.96803 1.00000
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