Navigation

HEAS Data Platform · Materials Science Database

Yb3H2Pb

Alexandria ALEX

Alex-ID: agm002215751 · Space group: Cmcm (#63)

Basic Information

Formula
Yb3H2Pb
Alex-ID
agm002215751
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
260.57
ų
Cell a
5.2791
Å
Cell b
7.1375
Å
Cell c
7.1375
Å
α angle
104.33
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Yb3H2Pb
Pb
2.00 · 16.7%
H
4.00 · 33.3%
Yb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6482
eV/atom
Corrected total energy
-37.3101
eV
Raw total energy
-37.3101
eV

Electronic Structure

Indirect band gap
0.0601
eV
Direct band gap
0.2528
eV
DOS at Fermi level
0.0038
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_79_spg63

Decomposition

Yb3H2Pb

Computed at

2018-07-19 05:05:13

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: agm002215751).

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 agm002215751
data_agm002215751
_cell_length_a     5.27907
_cell_length_b     7.13754
_cell_length_c     7.13754
_cell_angle_alpha  104.33115
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       260.57029
_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 0.75000 0.69088 0.30912 1.00000
  Pb2 Pb 0.25000 0.30912 0.69088 1.00000
  H1 H 0.00000 0.15069 0.15069 1.00000
  H2 H 0.50000 0.15069 0.15069 1.00000
  H3 H 0.00000 0.84931 0.84931 1.00000
  H4 H 0.50000 0.84931 0.84931 1.00000
  Yb1 Yb 0.25000 0.89087 0.10913 1.00000
  Yb2 Yb 0.25000 0.40760 0.18559 1.00000
  Yb3 Yb 0.75000 0.18559 0.40760 1.00000
  Yb4 Yb 0.25000 0.81441 0.59240 1.00000
  Yb5 Yb 0.75000 0.59240 0.81441 1.00000
  Yb6 Yb 0.75000 0.10913 0.89087 1.00000
Get direct link