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Er8Ir3Pb2

Alexandria ALEX

Alex-ID: agm005643248 · Space group: Cmmm (#65)

Basic Information

Formula
Er8Ir3Pb2
Alex-ID
agm005643248
Elements
3
Sites
13
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
353.13
ų
Cell a
4.8401
Å
Cell b
9.7338
Å
Cell c
8.9349
Å
α angle
122.97
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er8Ir3Pb2
Er
8.00 · 61.5%
Ir
3.00 · 23.1%
Pb
2.00 · 15.4%

Energy & Stability

Energy above hull
0.1120
eV/atom
Formation energy
-0.6109
eV/atom
Corrected total energy
-78.4445
eV
Raw total energy
-78.4445
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6173
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_146_spg65

Decomposition

Er5IrPb2 Er5IrPb3 Er5Ir3

Computed at

2023-06-15 18:05:31.892820

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: agm005643248).

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 agm005643248
data_agm005643248
_cell_length_a     4.84006
_cell_length_b     9.73380
_cell_length_c     8.93486
_cell_angle_alpha  122.97465
_cell_angle_beta   90.00004
_cell_angle_gamma  90.00000
_cell_volume       353.13170
_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 1.00000 0.60726 0.21468 1.00000
  Er2 Er 0.00000 0.39274 0.78532 1.00000
  Er3 Er 1.00000 0.11182 0.22328 1.00000
  Er4 Er 0.00000 0.88818 0.77672 1.00000
  Er5 Er 0.50000 0.64462 0.78049 1.00000
  Er6 Er 0.50000 0.13540 0.77992 1.00000
  Er7 Er 0.50000 0.86460 0.22008 1.00000
  Er8 Er 0.50000 0.35538 0.21951 1.00000
  Ir1 Ir 0.50000 0.00000 0.00000 1.00000
  Ir2 Ir 0.00000 0.25023 0.99980 1.00000
  Ir3 Ir 1.00000 0.74977 0.00020 1.00000
  Pb1 Pb 0.50000 0.25631 0.51269 1.00000
  Pb2 Pb 0.50000 0.74369 0.48731 1.00000
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