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HEAS Data Platform · Materials Science Database

Ge3As5Pb12

Alexandria ALEX

Alex-ID: agm001817667 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula
Ge3As5Pb12
Alex-ID
agm001817667
Elements
3
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
2,680.22
ų
Cell a
15.1564
Å
Cell b
15.1564
Å
Cell c
15.1564
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ge3As5Pb12
Ge
12.00 · 15.0%
As
20.00 · 25.0%
Pb
48.00 · 60.0%

Energy & Stability

Energy above hull
0.2109
eV/atom
Formation energy
0.1752
eV/atom
Corrected total energy
-312.3820
eV
Raw total energy
-312.3820
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
49.7305
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C12_37_spg230

Decomposition

As2Pb3 Ge Pb

Computed at

2021-07-23 19:15:11.384499

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: agm001817667).

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 agm001817667
data_agm001817667
_cell_length_a     15.15644
_cell_length_b     15.15644
_cell_length_c     15.15644
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       2680.21593
_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
  Ge1 Ge 0.75000 0.37500 0.12500 1.00000
  Ge2 Ge 0.87500 0.75000 0.12500 1.00000
  Ge3 Ge 0.37500 0.75000 0.62500 1.00000
  Ge4 Ge 0.25000 0.12500 0.37500 1.00000
  Ge5 Ge 0.87500 0.12500 0.25000 1.00000
  Ge6 Ge 0.37500 0.62500 0.25000 1.00000
  Ge7 Ge 0.62500 0.37500 0.75000 1.00000
  Ge8 Ge 0.12500 0.87500 0.75000 1.00000
  Ge9 Ge 0.75000 0.87500 0.62500 1.00000
  Ge10 Ge 0.62500 0.25000 0.37500 1.00000
  Ge11 Ge 0.12500 0.25000 0.87500 1.00000
  Ge12 Ge 0.25000 0.62500 0.87500 1.00000
  As1 As 0.12500 0.37500 0.25000 1.00000
  As2 As 0.00000 0.50000 0.00000 1.00000
  As3 As 0.00000 0.00000 0.00000 1.00000
  As4 As 0.37500 0.25000 0.12500 1.00000
  As5 As 0.50000 0.00000 0.50000 1.00000
  As6 As 0.50000 0.50000 0.00000 1.00000
  As7 As 0.12500 0.75000 0.37500 1.00000
  As8 As 0.75000 0.12500 0.87500 1.00000
  As9 As 0.75000 0.62500 0.37500 1.00000
  As10 As 0.37500 0.12500 0.75000 1.00000
  As11 As 0.62500 0.87500 0.25000 1.00000
  As12 As 0.50000 0.50000 0.50000 1.00000
  As13 As 0.50000 0.00000 0.00000 1.00000
  As14 As 0.00000 0.00000 0.50000 1.00000
  As15 As 0.25000 0.37500 0.62500 1.00000
  As16 As 0.25000 0.87500 0.12500 1.00000
  As17 As 0.00000 0.50000 0.50000 1.00000
  As18 As 0.87500 0.25000 0.62500 1.00000
  As19 As 0.62500 0.75000 0.87500 1.00000
  As20 As 0.87500 0.62500 0.75000 1.00000
  Pb1 Pb 0.72336 0.14284 0.05541 1.00000
  Pb2 Pb 0.33205 0.55541 0.41257 1.00000
  Pb3 Pb 0.94459 0.35716 0.27664 1.00000
  Pb4 Pb 0.55541 0.22336 0.14284 1.00000
  Pb5 Pb 0.58052 0.72336 0.66795 1.00000
  Pb6 Pb 0.94459 0.58743 0.16795 1.00000
  Pb7 Pb 0.33205 0.77664 0.41948 1.00000
  Pb8 Pb 0.08743 0.91948 0.14284 1.00000
  Pb9 Pb 0.58743 0.94459 0.66795 1.00000
  Pb10 Pb 0.72336 0.58052 0.16795 1.00000
  Pb11 Pb 0.77664 0.44459 0.35716 1.00000
  Pb12 Pb 0.83205 0.91257 0.05541 1.00000
  Pb13 Pb 0.14284 0.72336 0.55541 1.00000
  Pb14 Pb 0.35716 0.41257 0.08052 1.00000
  Pb15 Pb 0.08052 0.91257 0.35716 1.00000
  Pb16 Pb 0.41948 0.14284 0.58743 1.00000
  Pb17 Pb 0.08052 0.16795 0.22336 1.00000
  Pb18 Pb 0.44459 0.66795 0.08743 1.00000
  Pb19 Pb 0.83205 0.91948 0.27664 1.00000
  Pb20 Pb 0.14284 0.41948 0.08743 1.00000
  Pb21 Pb 0.35716 0.94459 0.77664 1.00000
  Pb22 Pb 0.58743 0.64284 0.41948 1.00000
  Pb23 Pb 0.91257 0.83205 0.55541 1.00000
  Pb24 Pb 0.77664 0.33205 0.91948 1.00000
  Pb25 Pb 0.41257 0.35716 0.58052 1.00000
  Pb26 Pb 0.08743 0.16795 0.44459 1.00000
  Pb27 Pb 0.22336 0.66795 0.08052 1.00000
  Pb28 Pb 0.16795 0.08052 0.72336 1.00000
  Pb29 Pb 0.64284 0.05541 0.22336 1.00000
  Pb30 Pb 0.85716 0.58052 0.91257 1.00000
  Pb31 Pb 0.55541 0.33205 0.91257 1.00000
  Pb32 Pb 0.58052 0.85716 0.41257 1.00000
  Pb33 Pb 0.91948 0.83205 0.77664 1.00000
  Pb34 Pb 0.91948 0.08743 0.64284 1.00000
  Pb35 Pb 0.85716 0.27664 0.44459 1.00000
  Pb36 Pb 0.16795 0.08743 0.94459 1.00000
  Pb37 Pb 0.64284 0.58743 0.91948 1.00000
  Pb38 Pb 0.41257 0.05541 0.33205 1.00000
  Pb39 Pb 0.27664 0.41948 0.83205 1.00000
  Pb40 Pb 0.22336 0.55541 0.64284 1.00000
  Pb41 Pb 0.91257 0.08052 0.85716 1.00000
  Pb42 Pb 0.66795 0.22336 0.58052 1.00000
  Pb43 Pb 0.44459 0.77664 0.85716 1.00000
  Pb44 Pb 0.05541 0.41257 0.83205 1.00000
  Pb45 Pb 0.41948 0.27664 0.33205 1.00000
  Pb46 Pb 0.05541 0.64284 0.72336 1.00000
  Pb47 Pb 0.66795 0.44459 0.58743 1.00000
  Pb48 Pb 0.27664 0.85716 0.94459 1.00000
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