Navigation

HEAS Data Platform · Materials Science Database

YbPt8

Alexandria ALEX

Alex-ID: agm002245993 · Space group: I4/mmm (#139)

Basic Information

Formula
YbPt8
Alex-ID
agm002245993
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
145.43
ų
Cell a
4.0065
Å
Cell b
6.3496
Å
Cell c
6.3496
Å
α angle
84.19
°
β angle
71.60
°
γ angle
71.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YbPt8
Yb
1.00 · 11.1%
Pt
8.00 · 88.9%

Energy & Stability

Energy above hull
0.0840
eV/atom
Formation energy
-0.2941
eV/atom
Corrected total energy
-52.8769
eV
Raw total energy
-52.8769
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
12.9945
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB8_0_spg139

Decomposition

YbPt5 Pt

Computed at

2018-07-09 00:41:33

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: agm002245993).

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 agm002245993
data_agm002245993
_cell_length_a     4.00645
_cell_length_b     6.34958
_cell_length_c     6.34958
_cell_angle_alpha  84.18974
_cell_angle_beta   71.59945
_cell_angle_gamma  71.59945
_cell_volume       145.43365
_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
  Pt1 Pt 0.66782 0.99980 0.66456 1.00000
  Pt2 Pt 0.33218 0.00020 0.33544 1.00000
  Pt3 Pt 0.66782 0.66456 0.99980 1.00000
  Pt4 Pt 0.33292 0.66695 0.66695 1.00000
  Pt5 Pt 0.00000 0.66686 0.33314 1.00000
  Pt6 Pt 0.00000 0.33314 0.66686 1.00000
  Pt7 Pt 0.66708 0.33305 0.33305 1.00000
  Pt8 Pt 0.33218 0.33544 0.00020 1.00000
Get direct link