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La(Sm2Ni)3

Alexandria ALEX

Alex-ID: agm005977810 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
La(Sm2Ni)3
Alex-ID
agm005977810
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
538.02
ų
Cell a
7.1611
Å
Cell b
8.7173
Å
Cell c
8.7173
Å
α angle
98.62
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(Sm2Ni)3
La
2.00 · 10.0%
Sm
12.00 · 60.0%
Ni
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0755
eV/atom
Formation energy
-0.1685
eV/atom
Corrected total energy
-104.6100
eV
Raw total energy
-104.6100
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.6986
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_309_spg36

Decomposition

Sm3Ni La3Ni4 Sm

Computed at

2023-09-18 23:31:11

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: agm005977810).

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 agm005977810
data_agm005977810
_cell_length_a     7.16111
_cell_length_b     8.71725
_cell_length_c     8.71725
_cell_angle_alpha  98.62326
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       538.02431
_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 0.04993 0.32274 0.67726 1.00000
  La2 La 0.54993 0.67726 0.32274 1.00000
  Sm1 Sm 0.16847 0.71121 0.62903 1.00000
  Sm2 Sm 0.66847 0.62903 0.71121 1.00000
  Sm3 Sm 0.31880 0.58548 0.96640 1.00000
  Sm4 Sm 0.81880 0.96640 0.58548 1.00000
  Sm5 Sm 0.16694 0.03038 0.96962 1.00000
  Sm6 Sm 0.51036 0.22797 0.77203 1.00000
  Sm7 Sm 0.01036 0.77203 0.22797 1.00000
  Sm8 Sm 0.66694 0.96962 0.03038 1.00000
  Sm9 Sm 0.31880 0.03360 0.41452 1.00000
  Sm10 Sm 0.81880 0.41452 0.03360 1.00000
  Sm11 Sm 0.16847 0.37097 0.28879 1.00000
  Sm12 Sm 0.66847 0.28879 0.37097 1.00000
  Ni1 Ni 0.45574 0.91226 0.70703 1.00000
  Ni2 Ni 0.95574 0.70703 0.91226 1.00000
  Ni3 Ni 0.37211 0.42228 0.57772 1.00000
  Ni4 Ni 0.87211 0.57772 0.42228 1.00000
  Ni5 Ni 0.95574 0.08774 0.29297 1.00000
  Ni6 Ni 0.45574 0.29297 0.08774 1.00000
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