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LaSmNi3

Alexandria ALEX

Alex-ID: agm005829079 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
LaSmNi3
Alex-ID
agm005829079
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
201.36
ų
Cell a
4.0691
Å
Cell b
3.9085
Å
Cell c
12.8112
Å
α angle
98.77
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaSmNi3
La
2.00 · 20.0%
Sm
2.00 · 20.0%
Ni
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0943
eV/atom
Formation energy
-0.3323
eV/atom
Corrected total energy
-57.3279
eV
Raw total energy
-57.3279
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0082
eV
DOS at Fermi level
10.2084
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4829_spg63

Decomposition

Sm15Ni32 SmNi La3Ni4

Computed at

2023-07-04 22:00:33.800064

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: agm005829079).

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 agm005829079
data_agm005829079
_cell_length_a     4.06909
_cell_length_b     3.90845
_cell_length_c     12.81117
_cell_angle_alpha  98.77420
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       201.36254
_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 0.25000 0.80250 0.60501 1.00000
  La2 La 0.75000 0.19750 0.39499 1.00000
  Sm1 Sm 0.25000 0.06742 0.13484 1.00000
  Sm2 Sm 0.75000 0.93258 0.86516 1.00000
  Ni1 Ni 0.25000 0.38561 0.77122 1.00000
  Ni2 Ni 0.75000 0.61439 0.22878 1.00000
  Ni3 Ni 0.25000 0.47725 0.95449 1.00000
  Ni4 Ni 0.75000 0.52275 0.04551 1.00000
  Ni5 Ni 0.75000 0.33253 0.66506 1.00000
  Ni6 Ni 0.25000 0.66747 0.33494 1.00000
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