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Y2HPb2

Alexandria ALEX

Alex-ID: agm003397103 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Y2HPb2
Alex-ID
agm003397103
Elements
3
Sites
10
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
255.21
ų
Cell a
4.0164
Å
Cell b
8.1390
Å
Cell c
8.0613
Å
α angle
90.00
°
β angle
104.43
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2HPb2
Y
4.00 · 40.0%
H
2.00 · 20.0%
Pb
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1571
eV/atom
Formation energy
-0.4179
eV/atom
Corrected total energy
-51.3441
eV
Raw total energy
-51.3441
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3216
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1478_spg36

Decomposition

Y2H2Pb Y5Pb4 YPb2

Computed at

2022-02-10 20:23:24.931962

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: agm003397103).

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 agm003397103
data_agm003397103
_cell_length_a     4.01637
_cell_length_b     8.13903
_cell_length_c     8.06130
_cell_angle_alpha  90.00000
_cell_angle_beta   104.42511
_cell_angle_gamma  90.00000
_cell_volume       255.21110
_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
  Y1 Y 0.46002 0.39007 0.92003 1.00000
  Y2 Y 0.85370 0.04950 0.70741 1.00000
  Y3 Y 0.14630 0.54950 0.29259 1.00000
  Y4 Y 0.53998 0.89007 0.07997 1.00000
  H1 H 0.41807 0.08485 0.83614 1.00000
  H2 H 0.58193 0.58485 0.16386 1.00000
  Pb1 Pb 0.92654 0.69029 0.85308 1.00000
  Pb2 Pb 0.79334 0.41965 0.58669 1.00000
  Pb3 Pb 0.20666 0.91965 0.41331 1.00000
  Pb4 Pb 0.07346 0.19029 0.14692 1.00000
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