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La2NdSmPt2

Alexandria ALEX

Alex-ID: agm004750366 · Space group: Ibam (#72)

Basic Information

Formula
La2NdSmPt2
Alex-ID
agm004750366
Elements
4
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
354.61
ų
Cell a
7.0433
Å
Cell b
7.0432
Å
Cell c
8.7122
Å
α angle
113.84
°
β angle
113.84
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2NdSmPt2
La
4.00 · 33.3%
Nd
2.00 · 16.7%
Sm
2.00 · 16.7%
Pt
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0653
eV/atom
Formation energy
-0.7676
eV/atom
Corrected total energy
-72.2654
eV
Raw total energy
-72.2654
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0082
eV
DOS at Fermi level
12.9253
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_31_spg72

Decomposition

Sm5Pt3 Nd7Pt3 La7Pt3 SmPt

Computed at

2022-07-12 00:19:14.965178

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: agm004750366).

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 agm004750366
data_agm004750366
_cell_length_a     7.04333
_cell_length_b     7.04320
_cell_length_c     8.71216
_cell_angle_alpha  113.84204
_cell_angle_beta   113.84251
_cell_angle_gamma  90.00000
_cell_volume       354.60885
_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 0.69355 0.90876 0.38711 1.00000
  La2 La 0.19355 0.47836 0.38711 1.00000
  La3 La 0.80645 0.52164 0.61289 1.00000
  La4 La 0.30645 0.09124 0.61289 1.00000
  Nd1 Nd 0.25000 0.00000 0.00000 1.00000
  Nd2 Nd 0.75000 0.00000 0.00000 1.00000
  Sm1 Sm 0.75000 0.50000 0.00000 1.00000
  Sm2 Sm 0.25000 0.50000 0.00000 1.00000
  Pt1 Pt 0.38905 0.62647 0.77810 1.00000
  Pt2 Pt 0.61095 0.37353 0.22190 1.00000
  Pt3 Pt 0.11095 0.84837 0.22190 1.00000
  Pt4 Pt 0.88905 0.15163 0.77810 1.00000
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