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Sc2Be2GaPt5

Alexandria ALEX

Alex-ID: agm005132053 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Sc2Be2GaPt5
Alex-ID
agm005132053
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
296.71
ų
Cell a
3.4534
Å
Cell b
9.2693
Å
Cell c
9.2693
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2Be2GaPt5
Sc
4.00 · 20.0%
Be
4.00 · 20.0%
Ga
2.00 · 10.0%
Pt
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.9737
eV/atom
Corrected total energy
-126.6482
eV
Raw total energy
-126.6482
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
7.0608
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

Sc2Be2GaPt5

Computed at

2022-07-14 15:33:19.185800

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: agm005132053).

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 agm005132053
data_agm005132053
_cell_length_a     3.45336
_cell_length_b     9.26933
_cell_length_c     9.26933
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       296.71414
_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 0.67532 0.17532 1.00000
  Sc2 Sc 0.00000 0.32468 0.82468 1.00000
  Sc3 Sc 0.00000 0.17532 0.32468 1.00000
  Sc4 Sc 0.00000 0.82468 0.67532 1.00000
  Be1 Be 0.00000 0.12181 0.62181 1.00000
  Be2 Be 0.00000 0.87819 0.37819 1.00000
  Be3 Be 0.00000 0.62181 0.87819 1.00000
  Be4 Be 0.00000 0.37819 0.12181 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ga2 Ga 0.00000 0.50000 0.50000 1.00000
  Pt1 Pt 0.50000 0.21016 0.07069 1.00000
  Pt2 Pt 0.50000 0.78984 0.92931 1.00000
  Pt3 Pt 0.50000 0.07069 0.78984 1.00000
  Pt4 Pt 0.50000 0.71016 0.42931 1.00000
  Pt5 Pt 0.50000 0.92931 0.21016 1.00000
  Pt6 Pt 0.50000 0.28984 0.57069 1.00000
  Pt7 Pt 0.50000 0.57069 0.71016 1.00000
  Pt8 Pt 0.50000 0.42931 0.28984 1.00000
  Pt9 Pt 0.50000 0.50000 0.00000 1.00000
  Pt10 Pt 0.50000 0.00000 0.50000 1.00000
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