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GdPb2

Alexandria ALEX

Alex-ID: agm078188151 · Space group: Cmcm (#63)

Basic Information

Formula
GdPb2
Alex-ID
agm078188151
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
175.46
ų
Cell a
4.6358
Å
Cell b
4.5497
Å
Cell c
8.6359
Å
α angle
90.00
°
β angle
105.57
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GdPb2
Gd
2.00 · 33.3%
Pb
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0175
eV/atom
Formation energy
-0.3962
eV/atom
Corrected total energy
-45.3721
eV
Raw total energy
-45.3721
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
4.3033
Total magnetisation
14.2986
μB

Additional Information

Prototype ID

AB2_867_spg12

Decomposition

GdPb2

Computed at

2025-04-13 22:19:07

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: agm078188151).

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 agm078188151
data_agm078188151
_cell_length_a     4.63576
_cell_length_b     4.54972
_cell_length_c     8.63589
_cell_angle_alpha  90.00000
_cell_angle_beta   105.56632
_cell_angle_gamma  90.00000
_cell_volume       175.46214
_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
  Gd1 Gd 0.59512 0.75000 0.18988 1.00000
  Gd2 Gd 0.40488 0.25000 0.81012 1.00000
  Pb1 Pb 0.24760 0.75000 0.49539 1.00000
  Pb2 Pb 0.75240 0.25000 0.50461 1.00000
  Pb3 Pb 0.06841 0.25000 0.13681 1.00000
  Pb4 Pb 0.93159 0.75000 0.86319 1.00000
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