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Ho7(PbC)2

Alexandria ALEX

Alex-ID: agm003318924 · Space group: Imm2 (#44)

Basic Information

Formula
Ho7(PbC)2
Alex-ID
agm003318924
Elements
3
Sites
11
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
270.37
ų
Cell a
3.4953
Å
Cell b
9.2407
Å
Cell c
9.2407
Å
α angle
68.52
°
β angle
79.10
°
γ angle
79.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho7(PbC)2
Ho
7.00 · 63.6%
Pb
2.00 · 18.2%
C
2.00 · 18.2%

Energy & Stability

Energy above hull
0.3080
eV/atom
Formation energy
-0.1934
eV/atom
Corrected total energy
-60.0411
eV
Raw total energy
-60.0411
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
7.5671
Total magnetisation
0.0108
μB

Additional Information

Prototype ID

A2B2C7_301_spg44

Decomposition

Ho3PbC Ho

Computed at

2022-01-22 06:45:49.012137

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: agm003318924).

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 agm003318924
data_agm003318924
_cell_length_a     3.49534
_cell_length_b     9.24066
_cell_length_c     9.24066
_cell_angle_alpha  68.52191
_cell_angle_beta   79.09809
_cell_angle_gamma  79.09809
_cell_volume       270.36989
_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 0.80984 0.10889 0.27143 1.00000
  Ho2 Ho 0.84094 0.38302 0.93510 1.00000
  Ho3 Ho 0.50000 0.04262 0.95738 1.00000
  Ho4 Ho 0.64183 0.46125 0.25508 1.00000
  Ho5 Ho 0.35817 0.74492 0.53875 1.00000
  Ho6 Ho 0.19016 0.72857 0.89111 1.00000
  Ho7 Ho 0.15906 0.06490 0.61698 1.00000
  Pb1 Pb 0.00000 0.77663 0.22337 1.00000
  Pb2 Pb 0.50000 0.36434 0.63566 1.00000
  C1 C 0.73670 0.85267 0.67394 1.00000
  C2 C 0.26330 0.32606 0.14733 1.00000
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