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Er4IrPb

Alexandria ALEX

Alex-ID: agm005808874 · Space group: P2_1/m (#11)

Basic Information

Formula
Er4IrPb
Alex-ID
agm005808874
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
319.94
ų
Cell a
5.6677
Å
Cell b
6.6984
Å
Cell c
9.3625
Å
α angle
90.00
°
β angle
115.83
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er4IrPb
Er
8.00 · 66.7%
Ir
2.00 · 16.7%
Pb
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0720
eV/atom
Formation energy
-0.5599
eV/atom
Corrected total energy
-68.3604
eV
Raw total energy
-68.3604
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.0968
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1227_spg11

Decomposition

Er7Ir3 Er5Pb3

Computed at

2023-07-28 05:42:46.255129

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: agm005808874).

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 agm005808874
data_agm005808874
_cell_length_a     5.66765
_cell_length_b     6.69835
_cell_length_c     9.36247
_cell_angle_alpha  90.00000
_cell_angle_beta   115.82521
_cell_angle_gamma  90.00000
_cell_volume       319.93810
_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 0.58140 0.25000 0.43847 1.00000
  Er2 Er 0.41860 0.75000 0.56153 1.00000
  Er3 Er 0.63787 0.25000 0.84577 1.00000
  Er4 Er 0.36213 0.75000 0.15423 1.00000
  Er5 Er 0.93440 0.00663 0.26741 1.00000
  Er6 Er 0.06560 0.50663 0.73259 1.00000
  Er7 Er 0.93440 0.49337 0.26741 1.00000
  Er8 Er 0.06560 0.99337 0.73259 1.00000
  Ir1 Ir 0.19226 0.25000 0.54286 1.00000
  Ir2 Ir 0.80774 0.75000 0.45714 1.00000
  Pb1 Pb 0.29895 0.25000 0.06899 1.00000
  Pb2 Pb 0.70105 0.75000 0.93101 1.00000
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