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Er3InPb2

Alexandria ALEX

Alex-ID: agm005752994 · Space group: Immm (#71)

Basic Information

Formula
Er3InPb2
Alex-ID
agm005752994
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
167.58
ų
Cell a
4.5061
Å
Cell b
4.5071
Å
Cell c
8.8468
Å
α angle
104.78
°
β angle
104.77
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3InPb2
Er
3.00 · 50.0%
In
1.00 · 16.7%
Pb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0411
eV/atom
Formation energy
-0.4371
eV/atom
Corrected total energy
-26.4975
eV
Raw total energy
-26.4975
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0329
eV
DOS at Fermi level
3.9089
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_386_spg107

Decomposition

ErIn2 Er5Pb4

Computed at

2023-08-29 15:39:18.573837

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: agm005752994).

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 agm005752994
data_agm005752994
_cell_length_a     4.50611
_cell_length_b     4.50715
_cell_length_c     8.84676
_cell_angle_alpha  104.77727
_cell_angle_beta   104.76720
_cell_angle_gamma  90.01501
_cell_volume       167.58368
_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 0.50000 0.50000 0.00000 1.00000
  Er2 Er 0.83192 0.33227 0.66403 1.00000
  Er3 Er 0.16808 0.66773 0.33597 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.35621 0.85654 0.71235 1.00000
  Pb2 Pb 0.64379 0.14346 0.28765 1.00000
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