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Pm3(ErPb)2

Alexandria ALEX

Alex-ID: agm003306201 · Space group: C2/m (#12)

Basic Information

Formula
Pm3(ErPb)2
Alex-ID
agm003306201
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
223.24
ų
Cell a
3.5488
Å
Cell b
7.8768
Å
Cell c
8.9843
Å
α angle
114.42
°
β angle
101.39
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3(ErPb)2
Pm
3.00 · 42.9%
Er
2.00 · 28.6%
Pb
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2479
eV/atom
Formation energy
-0.1694
eV/atom
Corrected total energy
-31.9803
eV
Raw total energy
-31.9803
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0278
eV
DOS at Fermi level
8.3900
Total magnetisation
0.5924
μB

Additional Information

Prototype ID

A2B2C3_217_spg2

Decomposition

Pm2Er7 Pm3Er2Pb3 Pm5Pb3

Computed at

2022-02-03 21:56:25.972796

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: agm003306201).

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 agm003306201
data_agm003306201
_cell_length_a     3.54884
_cell_length_b     7.87680
_cell_length_c     8.98425
_cell_angle_alpha  114.41554
_cell_angle_beta   101.39099
_cell_angle_gamma  90.00000
_cell_volume       223.23786
_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
  Pm1 Pm 0.00000 0.50000 0.00000 1.00000
  Pm2 Pm 0.22297 0.68768 0.44593 1.00000
  Pm3 Pm 0.77703 0.31232 0.55407 1.00000
  Er1 Er 0.91222 0.80300 0.82445 1.00000
  Er2 Er 0.08778 0.19700 0.17555 1.00000
  Pb1 Pb 0.60764 0.88193 0.21528 1.00000
  Pb2 Pb 0.39236 0.11807 0.78472 1.00000
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