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HEAS Data Platform · Materials Science Database

YbPb

Alexandria ALEX

Alex-ID: agm002323965 · Space group: P2_13 (#198)

Basic Information

Formula
YbPb
Alex-ID
agm002323965
Elements
2
Sites
8
Space group
P2_13 (#198)
Crystal system
cubic
Volume
246.83
ų
Cell a
6.2729
Å
Cell b
6.2729
Å
Cell c
6.2729
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YbPb
Pb
4.00 · 50.0%
Yb
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1412
eV/atom
Formation energy
-0.4113
eV/atom
Corrected total energy
-24.2278
eV
Raw total energy
-24.2278
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0146
eV
DOS at Fermi level
2.5509
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_9_spg198

Decomposition

YbPb

Computed at

2019-01-01 16:49:36

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: agm002323965).

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 agm002323965
data_agm002323965
_cell_length_a     6.27289
_cell_length_b     6.27289
_cell_length_c     6.27289
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       246.83260
_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
  Pb1 Pb 0.15341 0.34659 0.65341 1.00000
  Pb2 Pb 0.34659 0.65341 0.15341 1.00000
  Pb3 Pb 0.65341 0.15341 0.34659 1.00000
  Pb4 Pb 0.84659 0.84659 0.84659 1.00000
  Yb1 Yb 0.84141 0.65859 0.34141 1.00000
  Yb2 Yb 0.65859 0.34141 0.84141 1.00000
  Yb3 Yb 0.34141 0.84141 0.65859 1.00000
  Yb4 Yb 0.15859 0.15859 0.15859 1.00000
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