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Sm2Ni4As3Pt

Alexandria ALEX

Alex-ID: agm004517152 · Space group: P-4m2 (#115)

Alexandria Database API

Basic Information

Formula
Sm2Ni4As3Pt
Alex-ID
agm004517152
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
166.48
ų
Cell a
4.0987
Å
Cell b
4.0987
Å
Cell c
9.9099
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Ni4As3Pt
Sm
2.00 · 20.0%
Ni
4.00 · 40.0%
As
3.00 · 30.0%
Pt
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0599
eV/atom
Formation energy
-0.7481
eV/atom
Corrected total energy
-60.1006
eV
Raw total energy
-60.1006
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1990
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_7_spg115

Decomposition

Sm6Ni20As13 Sm7Ni17As12 SmAsPt Sm15Pt32

Computed at

2022-06-21 18:11:46.963328

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: agm004517152).

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 agm004517152
data_agm004517152
_cell_length_a     4.09867
_cell_length_b     4.09867
_cell_length_c     9.90993
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       166.47753
_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
  Sm1 Sm 0.50000 0.00000 0.24705 1.00000
  Sm2 Sm 0.00000 0.50000 0.75295 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.00000 0.00000 0.00000 1.00000
  Ni3 Ni 0.50000 0.00000 0.63988 1.00000
  Ni4 Ni 0.00000 0.50000 0.36012 1.00000
  As1 As 0.00000 0.00000 0.50000 1.00000
  As2 As 0.50000 0.00000 0.87243 1.00000
  As3 As 0.00000 0.50000 0.12757 1.00000
  Pt1 Pt 0.50000 0.50000 0.50000 1.00000
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