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Ho3ErPb3

Alexandria ALEX

Alex-ID: agm003545990 · Space group: C2/m (#12)

Basic Information

Formula
Ho3ErPb3
Alex-ID
agm003545990
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
445.89
ų
Cell a
7.8709
Å
Cell b
7.8709
Å
Cell c
7.8306
Å
α angle
89.61
°
β angle
89.61
°
γ angle
113.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3ErPb3
Ho
6.00 · 42.9%
Er
2.00 · 14.3%
Pb
6.00 · 42.9%

Energy & Stability

Energy above hull
0.3103
eV/atom
Formation energy
-0.2107
eV/atom
Corrected total energy
-61.7960
eV
Raw total energy
-61.7960
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0151
eV
DOS at Fermi level
8.4895
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB3C3_304_spg12

Decomposition

Ho5Pb4 Er5Pb3

Computed at

2022-03-24 18:31:46.238767

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: agm003545990).

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 agm003545990
data_agm003545990
_cell_length_a     7.87086
_cell_length_b     7.87086
_cell_length_c     7.83060
_cell_angle_alpha  89.61290
_cell_angle_beta   89.61290
_cell_angle_gamma  113.18755
_cell_volume       445.88862
_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 0.63204 0.63204 0.36084 1.00000
  Ho2 Ho 0.14638 0.85362 0.50000 1.00000
  Ho3 Ho 0.85362 0.14638 0.50000 1.00000
  Ho4 Ho 0.22237 0.77763 0.00000 1.00000
  Ho5 Ho 0.77763 0.22237 0.00000 1.00000
  Ho6 Ho 0.36796 0.36796 0.63916 1.00000
  Er1 Er 0.70054 0.70054 0.90954 1.00000
  Er2 Er 0.29946 0.29946 0.09046 1.00000
  Pb1 Pb 0.94640 0.94640 0.19713 1.00000
  Pb2 Pb 0.84401 0.48577 0.68102 1.00000
  Pb3 Pb 0.48577 0.84401 0.68102 1.00000
  Pb4 Pb 0.15599 0.51423 0.31898 1.00000
  Pb5 Pb 0.51423 0.15599 0.31898 1.00000
  Pb6 Pb 0.05360 0.05360 0.80287 1.00000
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