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YbBPt3

Alexandria ALEX

Alex-ID: agm078712147 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
YbBPt3
Alex-ID
agm078712147
Elements
3
Sites
10
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
159.08
ų
Cell a
5.5235
Å
Cell b
5.5235
Å
Cell c
6.0208
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YbBPt3
Yb
2.00 · 20.0%
B
2.00 · 20.0%
Pt
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1168
eV/atom
Formation energy
-0.6963
eV/atom
Corrected total energy
-59.8983
eV
Raw total energy
-59.8983
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
29.3232
Total magnetisation
0.4185
μB

Additional Information

Prototype ID

ABC3_286_spg191

Decomposition

Yb2BPt6 B

Computed at

2025-01-12 17:20:21

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: agm078712147).

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 agm078712147
data_agm078712147
_cell_length_a     5.52351
_cell_length_b     5.52351
_cell_length_c     6.02080
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       159.07979
_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
  Yb1 Yb 0.00000 0.00000 0.00000 1.00000
  Yb2 Yb 0.00000 0.00000 0.50000 1.00000
  B1 B 0.33333 0.66667 0.50000 1.00000
  B2 B 0.66667 0.33333 0.50000 1.00000
  Pt1 Pt 0.00000 0.50000 0.24549 1.00000
  Pt2 Pt 0.00000 0.50000 0.75451 1.00000
  Pt3 Pt 0.50000 0.00000 0.24549 1.00000
  Pt4 Pt 0.50000 0.00000 0.75451 1.00000
  Pt5 Pt 0.50000 0.50000 0.24549 1.00000
  Pt6 Pt 0.50000 0.50000 0.75451 1.00000
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