Navigation

HEAS Data Platform · Materials Science Database

Er5GaPb4

Alexandria ALEX

Alex-ID: agm003660366 · Space group: I4 (#79)

Basic Information

Formula
Er5GaPb4
Alex-ID
agm003660366
Elements
3
Sites
10
Space group
I4 (#79)
Crystal system
tetragonal
Volume
295.03
ų
Cell a
6.1874
Å
Cell b
7.5666
Å
Cell c
7.5666
Å
α angle
80.38
°
β angle
65.87
°
γ angle
65.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er5GaPb4
Er
5.00 · 50.0%
Ga
1.00 · 10.0%
Pb
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2514
eV/atom
Formation energy
-0.2591
eV/atom
Corrected total energy
-43.2680
eV
Raw total energy
-43.2680
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.3374
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_149_spg79

Decomposition

Er5Pb4 Er3Ga5 ErPb

Computed at

2022-04-06 13:08:46.401661

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: agm003660366).

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 agm003660366
data_agm003660366
_cell_length_a     6.18737
_cell_length_b     7.56657
_cell_length_c     7.56657
_cell_angle_alpha  80.37680
_cell_angle_beta   65.86664
_cell_angle_gamma  65.86664
_cell_volume       295.02709
_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
  Er1 Er 0.89414 0.38589 0.82217 1.00000
  Er2 Er 0.28004 0.82217 0.61411 1.00000
  Er3 Er 0.71631 0.17783 0.38589 1.00000
  Er4 Er 0.10220 0.61411 0.17783 1.00000
  Er5 Er 0.51258 0.00000 1.00000 1.00000
  Ga1 Ga 0.01404 1.00000 0.00000 1.00000
  Pb1 Pb 0.41055 0.39623 0.77816 1.00000
  Pb2 Pb 0.80678 0.77816 0.60377 1.00000
  Pb3 Pb 0.18871 0.22184 0.39623 1.00000
  Pb4 Pb 0.58494 0.60377 0.22184 1.00000
Get direct link