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Ge2P2H5

Alexandria ALEX

Alex-ID: agm007370541 · Space group: Cm (#8)

Basic Information

Formula
Ge2P2H5
Alex-ID
agm007370541
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
142.99
ų
Cell a
9.4673
Å
Cell b
9.4673
Å
Cell c
5.1110
Å
α angle
77.26
°
β angle
77.26
°
γ angle
18.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ge2P2H5
Ge
2.00 · 22.2%
P
2.00 · 22.2%
H
5.00 · 55.6%

Energy & Stability

Energy above hull
0.3238
eV/atom
Formation energy
0.2227
eV/atom
Corrected total energy
-34.2489
eV
Raw total energy
-34.2489
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
2.5212
Total magnetisation
0.0979
μB

Additional Information

Prototype ID

A2B2C5_1626_spg8

Decomposition

PH3 Ge GeP

Computed at

2024-02-10 15:10:58

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: agm007370541).

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 agm007370541
data_agm007370541
_cell_length_a     9.46732
_cell_length_b     9.46732
_cell_length_c     5.11096
_cell_angle_alpha  77.26038
_cell_angle_beta   77.26038
_cell_angle_gamma  18.67737
_cell_volume       142.98979
_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 0.08487 0.08487 0.23116 1.00000
  Ge2 Ge 0.86081 0.86081 0.84419 1.00000
  P1 P 0.34935 0.34935 0.37894 1.00000
  P2 P 0.76407 0.76407 0.40455 1.00000
  H1 H 0.09515 0.09515 0.51741 1.00000
  H2 H 0.94936 0.94936 0.75540 1.00000
  H3 H 0.15199 0.15199 0.99920 1.00000
  H4 H 0.73618 0.73618 0.69361 1.00000
  H5 H 0.00823 0.00823 0.17553 1.00000
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