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Y2BeFePt6

Alexandria ALEX

Alex-ID: agm004925545 · Space group: R-3m (#166)

Basic Information

Formula
Y2BeFePt6
Alex-ID
agm004925545
Elements
4
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
184.53
ų
Cell a
5.6211
Å
Cell b
7.4840
Å
Cell c
7.4839
Å
α angle
44.12
°
β angle
67.94
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2BeFePt6
Y
2.00 · 20.0%
Be
1.00 · 10.0%
Fe
1.00 · 10.0%
Pt
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2132
eV/atom
Formation energy
-0.6896
eV/atom
Corrected total energy
-68.5393
eV
Raw total energy
-68.5393
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
4.2223
Total magnetisation
3.6769
μB

Additional Information

Prototype ID

ABC2D6_455_spg166

Decomposition

Y2BePt6 Fe

Computed at

2022-07-21 12:38:14.323552

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: agm004925545).

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 agm004925545
data_agm004925545
_cell_length_a     5.62110
_cell_length_b     7.48398
_cell_length_c     7.48388
_cell_angle_alpha  44.11595
_cell_angle_beta   67.94060
_cell_angle_gamma  89.99911
_cell_volume       184.52835
_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
  Y1 Y 0.70737 0.29271 0.58532 1.00000
  Y2 Y 0.29263 0.70730 0.41468 1.00000
  Be1 Be 0.50000 0.50000 0.00000 1.00000
  Fe1 Fe 1.00000 1.00000 0.00000 1.00000
  Pt1 Pt 0.25905 0.23441 0.48202 1.00000
  Pt2 Pt 0.76575 0.74107 0.97529 1.00000
  Pt3 Pt 0.25906 0.74109 0.97532 1.00000
  Pt4 Pt 0.74094 0.25891 0.02468 1.00000
  Pt5 Pt 0.23424 0.25893 0.02472 1.00000
  Pt6 Pt 0.74095 0.76559 0.51798 1.00000
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