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Er2SbPb

Alexandria ALEX

Alex-ID: agm015472374 · Space group: Cmcm (#63)

Basic Information

Formula
Er2SbPb
Alex-ID
agm015472374
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
231.50
ų
Cell a
12.1587
Å
Cell b
12.1587
Å
Cell c
4.3671
Å
α angle
90.00
°
β angle
90.00
°
γ angle
158.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2SbPb
Er
4.00 · 50.0%
Sb
2.00 · 25.0%
Pb
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0216
eV/atom
Formation energy
-0.7604
eV/atom
Corrected total energy
-39.9965
eV
Raw total energy
-39.9965
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0921
eV
DOS at Fermi level
3.0425
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

ABC2_434_spg63

Decomposition

ErSb ErPb

Computed at

2024-11-02 22:54:57.172216

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: agm015472374).

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 agm015472374
data_agm015472374
_cell_length_a     12.15868
_cell_length_b     12.15868
_cell_length_c     4.36708
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.98669
_cell_volume       231.50304
_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 0.31339 0.68661 0.75000 1.00000
  Er2 Er 0.68661 0.31339 0.25000 1.00000
  Er3 Er 0.06263 0.93737 0.75000 1.00000
  Er4 Er 0.93737 0.06263 0.25000 1.00000
  Sb1 Sb 0.81286 0.18714 0.25000 1.00000
  Sb2 Sb 0.18714 0.81286 0.75000 1.00000
  Pb1 Pb 0.55055 0.44945 0.25000 1.00000
  Pb2 Pb 0.44945 0.55055 0.75000 1.00000
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