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SmZrPt

Alexandria ALEX

Alex-ID: agm005677223 · Space group: Amm2 (#38)

Basic Information

Formula
SmZrPt
Alex-ID
agm005677223
Elements
3
Sites
18
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
429.56
ų
Cell a
7.6939
Å
Cell b
8.4811
Å
Cell c
8.4811
Å
α angle
68.03
°
β angle
63.03
°
γ angle
63.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmZrPt
Sm
6.00 · 33.3%
Zr
6.00 · 33.3%
Pt
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0418
eV/atom
Formation energy
-0.7547
eV/atom
Corrected total energy
-129.7433
eV
Raw total energy
-129.7433
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.4782
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7266_spg189

Decomposition

Sm5Pt3 Zr2Pt Zr

Computed at

2023-06-18 16:13:46.717518

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: agm005677223).

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 agm005677223
data_agm005677223
_cell_length_a     7.69389
_cell_length_b     8.48109
_cell_length_c     8.48110
_cell_angle_alpha  68.03171
_cell_angle_beta   63.02566
_cell_angle_gamma  63.02576
_cell_volume       429.56445
_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 0.14802 0.05095 0.55095 1.00000
  Sm2 Sm 0.74992 0.94905 0.44905 1.00000
  Sm3 Sm 0.33936 0.74998 0.24997 1.00000
  Sm4 Sm 0.33931 0.25003 0.75002 1.00000
  Sm5 Sm 0.74987 0.44914 0.94913 1.00000
  Sm6 Sm 0.14814 0.55087 0.05086 1.00000
  Zr1 Zr 0.02041 0.00000 1.00000 1.00000
  Zr2 Zr 0.02041 0.50000 0.50000 1.00000
  Zr3 Zr 0.76144 0.36946 0.36951 1.00000
  Zr4 Zr 0.50041 0.63054 0.63048 1.00000
  Zr5 Zr 0.50041 0.13049 0.13054 1.00000
  Zr6 Zr 0.76144 0.86952 0.86946 1.00000
  Pt1 Pt 0.71307 0.25012 0.75015 1.00000
  Pt2 Pt 0.71334 0.74985 0.24988 1.00000
  Pt3 Pt 0.11053 0.16301 0.16297 1.00000
  Pt4 Pt 0.43651 0.83699 0.83703 1.00000
  Pt5 Pt 0.43651 0.33703 0.33699 1.00000
  Pt6 Pt 0.11053 0.66297 0.66301 1.00000
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