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Ho4HPbC2

Alexandria ALEX

Alex-ID: agm007140768 · Space group: Cmcm (#63)

Basic Information

Formula
Ho4HPbC2
Alex-ID
agm007140768
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
307.85
ų
Cell a
6.5936
Å
Cell b
6.5936
Å
Cell c
13.1534
Å
α angle
90.00
°
β angle
90.00
°
γ angle
147.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho4HPbC2
Ho
8.00 · 50.0%
H
2.00 · 12.5%
Pb
2.00 · 12.5%
C
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0775
eV/atom
Formation energy
-0.4669
eV/atom
Corrected total energy
-94.8901
eV
Raw total energy
-94.8901
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4702
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_344_spg63

Decomposition

Ho4C7 Ho2PbC HoH2 Ho3PbC

Computed at

2024-05-04 04:35:26.854983

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: agm007140768).

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 agm007140768
data_agm007140768
_cell_length_a     6.59359
_cell_length_b     6.59359
_cell_length_c     13.15343
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  147.42897
_cell_volume       307.85295
_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 0.24277 0.75723 0.09949 1.00000
  Ho2 Ho 0.75723 0.24277 0.59949 1.00000
  Ho3 Ho 0.75723 0.24277 0.90051 1.00000
  Ho4 Ho 0.24277 0.75723 0.40051 1.00000
  Ho5 Ho 0.50000 0.50000 0.50000 1.00000
  Ho6 Ho 0.50000 0.50000 0.00000 1.00000
  Ho7 Ho 0.08804 0.91196 0.75000 1.00000
  Ho8 Ho 0.91196 0.08804 0.25000 1.00000
  H1 H 0.66965 0.33035 0.75000 1.00000
  H2 H 0.33035 0.66965 0.25000 1.00000
  Pb1 Pb 0.39036 0.60964 0.75000 1.00000
  Pb2 Pb 0.60964 0.39036 0.25000 1.00000
  C1 C 0.13657 0.86343 0.55913 1.00000
  C2 C 0.86343 0.13657 0.05913 1.00000
  C3 C 0.86343 0.13657 0.44087 1.00000
  C4 C 0.13657 0.86343 0.94087 1.00000
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