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Y2BePt5

Alexandria ALEX

Alex-ID: agm006019648 · Space group: I4mm (#107)

Basic Information

Formula
Y2BePt5
Alex-ID
agm006019648
Elements
3
Sites
8
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
145.16
ų
Cell a
5.8904
Å
Cell b
5.8904
Å
Cell c
5.9036
Å
α angle
60.07
°
β angle
60.07
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2BePt5
Y
2.00 · 25.0%
Be
1.00 · 12.5%
Pt
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0509
eV/atom
Formation energy
-0.9849
eV/atom
Corrected total energy
-54.9720
eV
Raw total energy
-54.9720
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1697
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_509_spg107

Decomposition

Y2BePt6 YPt2 YBe2Pt3

Computed at

2023-09-06 13:51:04

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: agm006019648).

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 agm006019648
data_agm006019648
_cell_length_a     5.89037
_cell_length_b     5.89037
_cell_length_c     5.90358
_cell_angle_alpha  60.07399
_cell_angle_beta   60.07392
_cell_angle_gamma  90.00001
_cell_volume       145.16234
_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 0.25073 0.75073 0.49854 1.00000
  Y2 Y 0.75073 0.25073 0.49854 1.00000
  Be1 Be 0.96004 0.96004 0.07992 1.00000
  Pt1 Pt 0.73994 0.73994 0.99512 1.00000
  Pt2 Pt 0.73994 0.26494 0.99512 1.00000
  Pt3 Pt 0.26493 0.73994 0.99513 1.00000
  Pt4 Pt 0.26493 0.26493 0.99513 1.00000
  Pt5 Pt 0.25175 0.25175 0.49650 1.00000
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