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Sm2Zn2FeNi5

Alexandria ALEX

Alex-ID: agm005140385 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Sm2Zn2FeNi5
Alex-ID
agm005140385
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
309.56
ų
Cell a
3.4729
Å
Cell b
9.4412
Å
Cell c
9.4412
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Zn2FeNi5
Sm
4.00 · 20.0%
Zn
4.00 · 20.0%
Fe
2.00 · 10.0%
Ni
10.00 · 50.0%

Energy & Stability

Energy above hull
0.2219
eV/atom
Formation energy
-0.1211
eV/atom
Corrected total energy
-101.1941
eV
Raw total energy
-101.1941
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.3818
Total magnetisation
6.8634
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

Sm2Ni7 Sm3(ZnNi3)2 SmZn2Ni3 Fe

Computed at

2022-07-14 19:42:54.420841

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: agm005140385).

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 agm005140385
data_agm005140385
_cell_length_a     3.47286
_cell_length_b     9.44120
_cell_length_c     9.44120
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       309.55771
_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 0.00000 0.67711 0.17711 1.00000
  Sm2 Sm 0.00000 0.32289 0.82289 1.00000
  Sm3 Sm 0.00000 0.17711 0.32289 1.00000
  Sm4 Sm 0.00000 0.82289 0.67711 1.00000
  Zn1 Zn 0.00000 0.12166 0.62166 1.00000
  Zn2 Zn 0.00000 0.87834 0.37834 1.00000
  Zn3 Zn 0.00000 0.62166 0.87834 1.00000
  Zn4 Zn 0.00000 0.37834 0.12166 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.00000 0.50000 0.50000 1.00000
  Ni1 Ni 0.50000 0.19201 0.05300 1.00000
  Ni2 Ni 0.50000 0.80799 0.94700 1.00000
  Ni3 Ni 0.50000 0.05300 0.80799 1.00000
  Ni4 Ni 0.50000 0.69201 0.44700 1.00000
  Ni5 Ni 0.50000 0.94700 0.19201 1.00000
  Ni6 Ni 0.50000 0.30799 0.55300 1.00000
  Ni7 Ni 0.50000 0.55300 0.69201 1.00000
  Ni8 Ni 0.50000 0.44700 0.30799 1.00000
  Ni9 Ni 0.50000 0.50000 0.00000 1.00000
  Ni10 Ni 0.50000 0.00000 0.50000 1.00000
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