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Pm5Sb2Pb

Alexandria ALEX

Alex-ID: agm003471817 · Space group: I4/mmm (#139)

Basic Information

Formula
Pm5Sb2Pb
Alex-ID
agm003471817
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
233.03
ų
Cell a
7.1326
Å
Cell b
7.1326
Å
Cell c
6.8136
Å
α angle
121.57
°
β angle
121.56
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5Sb2Pb
Pm
5.00 · 62.5%
Sb
2.00 · 25.0%
Pb
1.00 · 12.5%

Energy & Stability

Energy above hull
0.2449
eV/atom
Formation energy
-0.5855
eV/atom
Corrected total energy
-40.3898
eV
Raw total energy
-40.3898
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9452
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_414_spg107

Decomposition

Pm5Sb3 Pm5Pb3

Computed at

2022-05-02 19:54:37.226138

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: agm003471817).

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 agm003471817
data_agm003471817
_cell_length_a     7.13259
_cell_length_b     7.13260
_cell_length_c     6.81355
_cell_angle_alpha  121.57140
_cell_angle_beta   121.55956
_cell_angle_gamma  89.99887
_cell_volume       233.03473
_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 0.72216 0.22220 0.94433 1.00000
  Pm2 Pm 0.22217 0.22218 0.94431 1.00000
  Pm3 Pm 0.72204 0.72206 0.94412 1.00000
  Pm4 Pm 0.22208 0.72205 0.94410 1.00000
  Pm5 Pm 0.72222 0.72229 0.44444 1.00000
  Sb1 Sb 0.22214 0.72215 0.44426 1.00000
  Sb2 Sb 0.72213 0.22208 0.44427 1.00000
  Pb1 Pb 0.22208 0.22198 0.44417 1.00000
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