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Ge4P4Os

Alexandria ALEX

Alex-ID: agm002232643 · Space group: P1 (#1)

Basic Information

Formula
Ge4P4Os
Alex-ID
agm002232643
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
167.13
ų
Cell a
5.1248
Å
Cell b
5.8029
Å
Cell c
6.3951
Å
α angle
85.87
°
β angle
68.55
°
γ angle
71.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ge4P4Os
P
4.00 · 44.4%
Ge
4.00 · 44.4%
Os
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0442
eV/atom
Formation energy
-0.1673
eV/atom
Corrected total energy
-52.8442
eV
Raw total energy
-52.8442
eV

Electronic Structure

Indirect band gap
0.9541
eV
Direct band gap
1.2928
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_24_spg1

Decomposition

P4Os Ge

Computed at

2018-07-08 17:05:48

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: agm002232643).

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 agm002232643
data_agm002232643
_cell_length_a     5.12485
_cell_length_b     5.80289
_cell_length_c     6.39507
_cell_angle_alpha  85.87016
_cell_angle_beta   68.55035
_cell_angle_gamma  71.00496
_cell_volume       167.13253
_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
  P1 P 0.15522 0.01570 0.31110 1.00000
  P2 P 0.63542 0.40183 0.11895 1.00000
  P3 P 0.76618 0.63907 0.56410 1.00000
  P4 P 0.33025 0.22141 0.76604 1.00000
  Ge1 Ge 0.66899 0.77715 0.22723 1.00000
  Ge2 Ge 0.24023 0.34449 0.43076 1.00000
  Ge3 Ge 0.35964 0.59162 0.88392 1.00000
  Ge4 Ge 0.84143 0.97726 0.68712 1.00000
  Os1 Os 0.00284 0.01330 0.00228 1.00000
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