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HEAS Data Platform · Materials Science Database

Sm4CoNi3

Alexandria ALEX

Alex-ID: agm006106166 · Space group: Pmm2 (#25)

Basic Information

Formula
Sm4CoNi3
Alex-ID
agm006106166
Elements
3
Sites
8
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
168.80
ų
Cell a
3.8315
Å
Cell b
4.1864
Å
Cell c
10.5234
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4CoNi3
Ni
3.00 · 37.5%
Co
1.00 · 12.5%
Sm
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0185
eV/atom
Formation energy
-0.2868
eV/atom
Corrected total energy
-45.6643
eV
Raw total energy
-45.6643
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9450
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C4_77_spg25

Decomposition

SmCo SmNi

Computed at

2023-09-23 01:08:03.001965

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: agm006106166).

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 agm006106166
data_agm006106166
_cell_length_a     3.83154
_cell_length_b     4.18635
_cell_length_c     10.52335
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       168.79654
_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
  Ni1 Ni 0.00000 0.50000 0.57045 1.00000
  Ni2 Ni 0.00000 0.00000 0.43069 1.00000
  Ni3 Ni 0.50000 0.00000 0.93133 1.00000
  Co1 Co 0.50000 0.50000 0.06933 1.00000
  Sm1 Sm 0.50000 0.50000 0.35685 1.00000
  Sm2 Sm 0.00000 0.50000 0.86301 1.00000
  Sm3 Sm 0.00000 0.00000 0.14016 1.00000
  Sm4 Sm 0.50000 0.00000 0.63818 1.00000
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