Ge(PO3)3

Alexandria ALEX

Alex-ID: agm005994229 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula

Ge(PO3)3

Alex-ID

agm005994229

Elements

Sites

Space group

Cc (#9)

Crystal system

monoclinic

Volume

341.93

Å³

Cell a

6.6361

Cell b

7.5123

Cell c

8.3779

α angle

74.53

β angle

66.67

γ angle

63.79

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ge(PO3)3

2.00 · 7.7%

6.00 · 23.1%

18.00 · 69.2%

Energy & Stability

Energy above hull

0.0717

eV/atom

Formation energy

-2.3634

eV/atom

Corrected total energy

-192.3893

Raw total energy

-179.7481

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0533

DOS at Fermi level

5.1992

Total magnetisation

1.7523

μB

Additional Information

Prototype ID

AB3C9_357_spg9

Decomposition

GeP2O7 P2O5 P

Computed at

2023-08-10 06:50:35.647182

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: agm005994229).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005994229
data_agm005994229
_cell_length_a     6.63608
_cell_length_b     7.51231
_cell_length_c     8.37785
_cell_angle_alpha  74.53287
_cell_angle_beta   66.66862
_cell_angle_gamma  63.78885
_cell_volume       341.92734
_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 0.00931 0.50179 0.00296 1.00000
  Ge2 Ge 0.48594 0.00179 0.50296 1.00000
  P1 P 0.80481 0.54234 0.67189 1.00000
  P2 P 0.98096 0.04234 0.17189 1.00000
  P3 P 0.01103 0.95458 0.82561 1.00000
  P4 P 0.20878 0.45458 0.32561 1.00000
  P5 P 0.57783 0.25224 0.72955 1.00000
  P6 P 0.44037 0.75224 0.22955 1.00000
  O1 O 0.32880 0.23042 0.33639 1.00000
  O2 O 0.10439 0.73042 0.83639 1.00000
  O3 O 0.39281 0.32841 0.89738 1.00000
  O4 O 0.38141 0.82841 0.39738 1.00000
  O5 O 0.17564 0.05600 0.69986 1.00000
  O6 O 0.06849 0.55600 0.19986 1.00000
  O7 O 0.68284 0.71632 0.09557 1.00000
  O8 O 0.50528 0.21632 0.59557 1.00000
  O9 O 0.84282 0.95362 0.33870 1.00000
  O10 O 0.86486 0.45362 0.83870 1.00000
  O11 O 0.62673 0.75404 0.66746 1.00000
  O12 O 0.95177 0.25404 0.16746 1.00000
  O13 O 0.40707 0.54290 0.27574 1.00000
  O14 O 0.77428 0.04290 0.77574 1.00000
  O15 O 0.72194 0.39684 0.62299 1.00000
  O16 O 0.25823 0.89684 0.12299 1.00000
  O17 O 0.91291 0.02799 0.01375 1.00000
  O18 O 0.04535 0.52799 0.51375 1.00000

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