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Ho3(ErPb2)2

Alexandria ALEX

Alex-ID: agm005691550 · Space group: C2/m (#12)

Basic Information

Formula
Ho3(ErPb2)2
Alex-ID
agm005691550
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
262.43
ų
Cell a
4.9333
Å
Cell b
6.7965
Å
Cell c
8.4863
Å
α angle
104.76
°
β angle
106.90
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3(ErPb2)2
Ho
3.00 · 33.3%
Er
2.00 · 22.2%
Pb
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1110
eV/atom
Formation energy
-0.4056
eV/atom
Corrected total energy
-41.3452
eV
Raw total energy
-41.3452
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7972
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_899_spg2

Decomposition

Ho3(ErPb2)2

Computed at

2023-06-27 04:54:43.809524

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: agm005691550).

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 agm005691550
data_agm005691550
_cell_length_a     4.93331
_cell_length_b     6.79649
_cell_length_c     8.48633
_cell_angle_alpha  104.75886
_cell_angle_beta   106.89760
_cell_angle_gamma  90.00002
_cell_volume       262.42770
_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 0.11382 0.58949 0.22765 1.00000
  Ho2 Ho 0.88618 0.41051 0.77235 1.00000
  Ho3 Ho 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.67011 0.06477 0.34022 1.00000
  Er2 Er 0.32989 0.93523 0.65978 1.00000
  Pb1 Pb 0.48963 0.71706 0.97926 1.00000
  Pb2 Pb 0.24602 0.30913 0.49205 1.00000
  Pb3 Pb 0.51037 0.28294 0.02074 1.00000
  Pb4 Pb 0.75398 0.69087 0.50795 1.00000
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