Navigation

HEAS Data Platform · Materials Science Database

Ge12SbPt4

Alexandria ALEX

Alex-ID: agm099412494 · Space group: P1 (#1)

Basic Information

Formula
Ge12SbPt4
Alex-ID
agm099412494
Elements
3
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
354.63
ų
Cell a
5.1068
Å
Cell b
8.1403
Å
Cell c
8.6014
Å
α angle
94.43
°
β angle
95.83
°
γ angle
90.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ge12SbPt4
Ge
12.00 · 70.6%
Sb
1.00 · 5.9%
Pt
4.00 · 23.5%

Energy & Stability

Energy above hull
0.1849
eV/atom
Formation energy
-0.0744
eV/atom
Corrected total energy
-85.1474
eV
Raw total energy
-85.1474
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3389
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_569_spg1

Decomposition

Ge3Pt2 GeSbPt Ge

Computed at

2025-04-15 15:33:12

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: agm099412494).

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 agm099412494
data_agm099412494
_cell_length_a     5.10679
_cell_length_b     8.14032
_cell_length_c     8.60136
_cell_angle_alpha  94.42518
_cell_angle_beta   95.83374
_cell_angle_gamma  90.18738
_cell_volume       354.63177
_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 0.49844 0.23050 0.05573 1.00000
  Ge2 Ge 0.10451 0.79520 0.99265 1.00000
  Ge3 Ge 0.42602 0.18108 0.56645 1.00000
  Ge4 Ge 0.42151 0.67702 0.48457 1.00000
  Ge5 Ge 0.37420 0.98968 0.20800 1.00000
  Ge6 Ge 0.57299 0.59163 0.22604 1.00000
  Ge7 Ge 0.51711 0.02694 0.81045 1.00000
  Ge8 Ge 0.52449 0.49761 0.78720 1.00000
  Ge9 Ge 0.87732 0.18243 0.47628 1.00000
  Ge10 Ge 0.81646 0.85519 0.21482 1.00000
  Ge11 Ge 0.95897 0.30261 0.80441 1.00000
  Ge12 Ge 0.90583 0.71473 0.60301 1.00000
  Sb1 Sb 0.95458 0.36866 0.22425 1.00000
  Pt1 Pt 0.99975 0.97282 0.77291 1.00000
  Pt2 Pt 0.24407 0.49277 0.00748 1.00000
  Pt3 Pt 0.14771 0.92893 0.44898 1.00000
  Pt4 Pt 0.15604 0.44221 0.56678 1.00000
Get direct link