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Sb2P7Pb2

Alexandria ALEX

Alex-ID: agm006209591 · Space group: Fd-3m (#227)

Alexandria Database API

Basic Information

Formula
Sb2P7Pb2
Alex-ID
agm006209591
Elements
3
Sites
22
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
578.39
ų
Cell a
9.3521
Å
Cell b
9.3521
Å
Cell c
9.3521
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sb2P7Pb2
Pb
4.00 · 18.2%
Sb
4.00 · 18.2%
P
14.00 · 63.6%

Energy & Stability

Energy above hull
0.7137
eV/atom
Formation energy
0.7098
eV/atom
Corrected total energy
-91.4447
eV
Raw total energy
-91.4447
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.9884
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_1595_spg1

Decomposition

P7Pb Sb Pb

Computed at

2023-11-05 17:48:37.840277

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: agm006209591).

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 agm006209591
data_agm006209591
_cell_length_a     9.35214
_cell_length_b     9.35214
_cell_length_c     9.35214
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       578.38676
_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
  Pb1 Pb 0.62500 0.62500 0.62500 1.00000
  Pb2 Pb 0.12500 0.62500 0.62500 1.00000
  Pb3 Pb 0.62500 0.62500 0.12500 1.00000
  Pb4 Pb 0.62500 0.12500 0.62500 1.00000
  Sb1 Sb 0.12500 0.12500 0.12500 1.00000
  Sb2 Sb 0.62500 0.12500 0.12500 1.00000
  Sb3 Sb 0.12500 0.12500 0.62500 1.00000
  Sb4 Sb 0.12500 0.62500 0.12500 1.00000
  P1 P 0.21620 0.78380 0.21620 1.00000
  P2 P 0.78380 0.21620 0.78380 1.00000
  P3 P 0.21620 0.21620 0.78380 1.00000
  P4 P 0.78380 0.78380 0.21620 1.00000
  P5 P 0.78380 0.21620 0.21620 1.00000
  P6 P 0.21620 0.78380 0.78380 1.00000
  P7 P 0.46620 0.46620 0.03380 1.00000
  P8 P 0.03380 0.03380 0.46620 1.00000
  P9 P 0.46620 0.03380 0.46620 1.00000
  P10 P 0.03380 0.46620 0.03380 1.00000
  P11 P 0.46620 0.03380 0.03380 1.00000
  P12 P 0.03380 0.46620 0.46620 1.00000
  P13 P 0.00000 0.00000 0.00000 1.00000
  P14 P 0.25000 0.25000 0.25000 1.00000
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