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LaNd3Sm4

Alexandria ALEX

Alex-ID: agm049726537 · Space group: Pmma (#51)

Alexandria Database API

Basic Information

Formula
LaNd3Sm4
Alex-ID
agm049726537
Elements
3
Sites
16
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
556.56
ų
Cell a
6.3701
Å
Cell b
7.3674
Å
Cell c
11.8591
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNd3Sm4
La
2.00 · 12.5%
Nd
6.00 · 37.5%
Sm
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0086
eV/atom
Formation energy
0.0057
eV/atom
Corrected total energy
-76.1869
eV
Raw total energy
-76.1869
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0112
eV
DOS at Fermi level
19.8683
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1594_spg13

Decomposition

LaNd3Sm4

Computed at

2025-02-27 10:48:33

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: agm049726537).

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 agm049726537
data_agm049726537
_cell_length_a     6.37014
_cell_length_b     7.36740
_cell_length_c     11.85907
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       556.56269
_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 0.50000 0.50000 0.00000 1.00000
  La2 La 0.50000 0.50000 0.50000 1.00000
  Nd1 Nd 0.50000 0.00000 0.00000 1.00000
  Nd2 Nd 0.50000 0.00000 0.50000 1.00000
  Nd3 Nd 0.16858 0.00000 0.25000 1.00000
  Nd4 Nd 0.83142 0.00000 0.75000 1.00000
  Nd5 Nd 0.16513 0.50000 0.25000 1.00000
  Nd6 Nd 0.83487 0.50000 0.75000 1.00000
  Sm1 Sm 0.00000 0.75106 0.00000 1.00000
  Sm2 Sm 0.00000 0.75106 0.50000 1.00000
  Sm3 Sm 0.00000 0.24894 0.00000 1.00000
  Sm4 Sm 0.00000 0.24894 0.50000 1.00000
  Sm5 Sm 0.66640 0.75151 0.25000 1.00000
  Sm6 Sm 0.33360 0.75151 0.75000 1.00000
  Sm7 Sm 0.33360 0.24849 0.75000 1.00000
  Sm8 Sm 0.66640 0.24849 0.25000 1.00000
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