Navigation

HEAS Data Platform · Materials Science Database

SrCe(NiSn)4

Alexandria ALEX

Alex-ID: agm022013324 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula
SrCe(NiSn)4
Alex-ID
agm022013324
Elements
4
Sites
10
Space group
Pm (#6)
Crystal system
monoclinic
Volume
206.28
ų
Cell a
4.4449
Å
Cell b
4.5749
Å
Cell c
10.1614
Å
α angle
86.67
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCe(NiSn)4
Sr
1.00 · 10.0%
Ce
1.00 · 10.0%
Ni
4.00 · 40.0%
Sn
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0119
eV/atom
Formation energy
-0.4544
eV/atom
Corrected total energy
-51.3138
eV
Raw total energy
-51.3138
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
10.5914
Total magnetisation
0.7028
μB

Additional Information

Prototype ID

ABC4D4_102_spg6

Decomposition

SrNiSn2 Ce(NiSn)2 Ni3Sn2 CeNi5Sn

Computed at

2024-11-17 03:04:57.279609

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: agm022013324).

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 agm022013324
data_agm022013324
_cell_length_a     4.44491
_cell_length_b     4.57490
_cell_length_c     10.16139
_cell_angle_alpha  86.67499
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       206.28450
_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
  Sr1 Sr 0.50000 0.76744 0.24359 1.00000
  Ce1 Ce 0.00000 0.22298 0.76332 1.00000
  Ni1 Ni 0.00000 0.26667 0.37283 1.00000
  Ni2 Ni 0.50000 0.72501 0.63389 1.00000
  Ni3 Ni 0.50000 0.17291 0.99111 1.00000
  Ni4 Ni 0.00000 0.83166 0.98829 1.00000
  Sn1 Sn 0.50000 0.24255 0.50770 1.00000
  Sn2 Sn 0.00000 0.74982 0.50462 1.00000
  Sn3 Sn 0.00000 0.29920 0.11347 1.00000
  Sn4 Sn 0.50000 0.68977 0.88117 1.00000
Get direct link