Navigation

HEAS Data Platform · Materials Science Database

Er3(AgPb2)2

Alexandria ALEX

Alex-ID: agm005228409 · Space group: P3m1 (#156)

Basic Information

Formula
Er3(AgPb2)2
Alex-ID
agm005228409
Elements
3
Sites
18
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
473.50
ų
Cell a
5.1705
Å
Cell b
5.1709
Å
Cell c
20.4500
Å
α angle
90.00
°
β angle
90.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3(AgPb2)2
Pb
8.00 · 44.4%
Ag
4.00 · 22.2%
Er
6.00 · 33.3%

Energy & Stability

Energy above hull
0.1766
eV/atom
Formation energy
-0.1806
eV/atom
Corrected total energy
-71.6998
eV
Raw total energy
-71.6998
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0780
eV
DOS at Fermi level
11.6241
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A2B3C4_52_spg156

Decomposition

ErPb2 ErAgPb

Computed at

2023-05-07 13:53:15.881285

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: agm005228409).

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 agm005228409
data_agm005228409
_cell_length_a     5.17054
_cell_length_b     5.17094
_cell_length_c     20.45005
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00112
_cell_angle_gamma  59.99739
_cell_volume       473.49868
_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
  Pb1 Pb 0.66685 0.66658 0.49909 1.00000
  Pb2 Pb 0.66680 0.66660 0.84350 1.00000
  Pb3 Pb 0.66650 0.66675 0.02363 1.00000
  Pb4 Pb 0.66657 0.66671 0.31603 1.00000
  Pb5 Pb 0.66694 0.66653 0.67438 1.00000
  Pb6 Pb 0.33330 0.33335 0.34219 1.00000
  Pb7 Pb 0.33364 0.33318 0.65871 1.00000
  Pb8 Pb 0.33324 0.33338 0.98738 1.00000
  Ag1 Ag 0.33286 0.33357 0.16751 1.00000
  Ag2 Ag 0.33353 0.33324 0.49778 1.00000
  Ag3 Ag 0.33352 0.33324 0.81805 1.00000
  Ag4 Ag 0.66616 0.66692 0.16959 1.00000
  Er1 Er 0.99973 0.00014 0.24476 1.00000
  Er2 Er 0.00029 0.99986 0.58050 1.00000
  Er3 Er 0.00001 0.99999 0.91776 1.00000
  Er4 Er 0.99971 0.00014 0.09068 1.00000
  Er5 Er 0.00011 0.99994 0.41611 1.00000
  Er6 Er 0.00024 0.99988 0.75235 1.00000
Get direct link