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PmInPb

Alexandria ALEX

Alex-ID: agm005657500 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
PmInPb
Alex-ID
agm005657500
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
176.13
ų
Cell a
6.0064
Å
Cell b
6.6330
Å
Cell c
5.3445
Å
α angle
90.00
°
β angle
124.19
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmInPb
Pm
2.00 · 33.3%
In
2.00 · 33.3%
Pb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1629
eV/atom
Formation energy
-0.3084
eV/atom
Corrected total energy
-24.3078
eV
Raw total energy
-24.3078
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0164
eV
DOS at Fermi level
4.4875
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7752_spg40

Decomposition

Pm2InPb3 Pm5Pb4 PmIn3

Computed at

2023-06-17 16:47:16.620466

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: agm005657500).

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 agm005657500
data_agm005657500
_cell_length_a     6.00642
_cell_length_b     6.63304
_cell_length_c     5.34451
_cell_angle_alpha  90.00000
_cell_angle_beta   124.18901
_cell_angle_gamma  90.00000
_cell_volume       176.13291
_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 0.67418 0.75000 0.84836 1.00000
  Pm2 Pm 0.32582 0.25000 0.15164 1.00000
  In1 In 0.31783 0.75000 0.13566 1.00000
  In2 In 0.68217 0.25000 0.86434 1.00000
  Pb1 Pb 0.00000 0.50000 0.50000 1.00000
  Pb2 Pb 0.00000 0.00000 0.50000 1.00000
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