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HoHPb

Alexandria ALEX

Alex-ID: agm003607705 · Space group: C2/m (#12)

Basic Information

Formula
HoHPb
Alex-ID
agm003607705
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
120.32
ų
Cell a
3.5591
Å
Cell b
5.5807
Å
Cell c
6.3288
Å
α angle
85.77
°
β angle
73.72
°
γ angle
89.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoHPb
Ho
2.00 · 33.3%
H
2.00 · 33.3%
Pb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0817
eV/atom
Formation energy
-0.4977
eV/atom
Corrected total energy
-26.0392
eV
Raw total energy
-26.0392
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1697
eV
DOS at Fermi level
2.3201
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_84_spg12

Decomposition

HoHPb

Computed at

2022-03-07 03:41:28.089182

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: agm003607705).

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 agm003607705
data_agm003607705
_cell_length_a     3.55914
_cell_length_b     5.58070
_cell_length_c     6.32883
_cell_angle_alpha  85.76688
_cell_angle_beta   73.72121
_cell_angle_gamma  89.87409
_cell_volume       120.31521
_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
  Ho1 Ho 0.04224 0.79240 0.71985 1.00000
  Ho2 Ho 0.31732 0.49642 0.17625 1.00000
  H1 H 0.44921 0.76736 0.90727 1.00000
  H2 H 0.91040 0.52149 0.98878 1.00000
  Pb1 Pb 0.57411 0.29747 0.65362 1.00000
  Pb2 Pb 0.78548 0.99137 0.24244 1.00000
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