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Sc3Fe7Pt2

Alexandria ALEX

Alex-ID: agm025853817 · Space group: R-3m (#166)

Basic Information

Formula
Sc3Fe7Pt2
Alex-ID
agm025853817
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
177.92
ų
Cell a
8.8490
Å
Cell b
8.8490
Å
Cell c
8.8490
Å
α angle
32.50
°
β angle
32.50
°
γ angle
32.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3Fe7Pt2
Sc
3.00 · 25.0%
Fe
7.00 · 58.3%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1179
eV/atom
Formation energy
-0.3544
eV/atom
Corrected total energy
-94.6624
eV
Raw total energy
-94.6624
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0440
Total magnetisation
14.5253
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

ScFe2 Fe ScPt

Computed at

2025-05-17 11:57:55

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: agm025853817).

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 agm025853817
data_agm025853817
_cell_length_a     8.84905
_cell_length_b     8.84905
_cell_length_c     8.84905
_cell_angle_alpha  32.50409
_cell_angle_beta   32.50409
_cell_angle_gamma  32.50409
_cell_volume       177.91864
_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
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Sc2 Sc 0.85651 0.85651 0.85651 1.00000
  Sc3 Sc 0.14349 0.14349 0.14349 1.00000
  Fe1 Fe 0.08542 0.58864 0.58864 1.00000
  Fe2 Fe 0.58864 0.58864 0.08542 1.00000
  Fe3 Fe 0.50000 0.50000 0.50000 1.00000
  Fe4 Fe 0.91458 0.41136 0.41136 1.00000
  Fe5 Fe 0.58864 0.08542 0.58864 1.00000
  Fe6 Fe 0.41136 0.41136 0.91458 1.00000
  Fe7 Fe 0.41136 0.91458 0.41136 1.00000
  Pt1 Pt 0.33304 0.33304 0.33304 1.00000
  Pt2 Pt 0.66696 0.66696 0.66696 1.00000
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