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Er5In2Pb

Alexandria ALEX

Alex-ID: agm003472079 · Space group: I4/mcm (#140)

Basic Information

Formula
Er5In2Pb
Alex-ID
agm003472079
Elements
3
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
450.31
ų
Cell a
8.2737
Å
Cell b
8.2737
Å
Cell c
8.8035
Å
α angle
118.03
°
β angle
118.03
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er5In2Pb
Er
10.00 · 62.5%
In
4.00 · 25.0%
Pb
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0317
eV/atom
Formation energy
-0.3902
eV/atom
Corrected total energy
-70.3675
eV
Raw total energy
-70.3675
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.3432
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C5_62_spg140

Decomposition

Er2In Er5Pb3 Er3In2

Computed at

2022-02-20 20:03:08.567543

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: agm003472079).

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 agm003472079
data_agm003472079
_cell_length_a     8.27366
_cell_length_b     8.27366
_cell_length_c     8.80350
_cell_angle_alpha  118.02826
_cell_angle_beta   118.02826
_cell_angle_gamma  90.00000
_cell_volume       450.31196
_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 0.50324 0.69456 0.69780 1.00000
  Er2 Er 0.80544 0.99676 0.30220 1.00000
  Er3 Er 0.00000 0.00000 0.00000 1.00000
  Er4 Er 0.50000 0.50000 0.00000 1.00000
  Er5 Er 0.19456 0.00324 0.69780 1.00000
  Er6 Er 0.69456 0.19456 0.69780 1.00000
  Er7 Er 0.00324 0.50324 0.69780 1.00000
  Er8 Er 0.30544 0.80544 0.30220 1.00000
  Er9 Er 0.99676 0.49676 0.30220 1.00000
  Er10 Er 0.49676 0.30544 0.30220 1.00000
  In1 In 0.14188 0.35812 1.00000 1.00000
  In2 In 0.64188 0.14188 0.00000 1.00000
  In3 In 0.35812 0.85812 1.00000 1.00000
  In4 In 0.85812 0.64188 0.00000 1.00000
  Pb1 Pb 0.75000 0.75000 0.50000 1.00000
  Pb2 Pb 0.25000 0.25000 0.50000 1.00000
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