CaGe(PO4)2

Alexandria ALEX

Alex-ID: agm003229872 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

CaGe(PO4)2

Alex-ID

agm003229872

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

288.36

Å³

Cell a

8.4052

Cell b

8.4052

Cell c

7.8954

α angle

64.16

β angle

64.16

γ angle

35.55

Composition

Element Composition (atomic fraction)

Composition Info

Formula

CaGe(PO4)2

2.00 · 8.3%

4.00 · 16.7%

16.00 · 66.7%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-2.7714

eV/atom

Corrected total energy

-180.7229

Raw total energy

-169.4862

Electronic Structure

Indirect band gap

4.0268

Direct band gap

4.2125

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

ABC2D8_92_spg15

Decomposition

CaGe(PO4)2

Computed at

2021-12-11 12:31:02.317755

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: agm003229872).

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 agm003229872
data_agm003229872
_cell_length_a     8.40524
_cell_length_b     8.40524
_cell_length_c     7.89543
_cell_angle_alpha  64.16194
_cell_angle_beta   64.16194
_cell_angle_gamma  35.55152
_cell_volume       288.36032
_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
  Ca1 Ca 0.83224 0.16776 0.75000 1.00000
  Ca2 Ca 0.16776 0.83224 0.25000 1.00000
  Ge1 Ge 0.00000 0.50000 0.50000 1.00000
  Ge2 Ge 0.50000 0.00000 0.00000 1.00000
  P1 P 0.59431 0.12119 0.25308 1.00000
  P2 P 0.87881 0.40569 0.24692 1.00000
  P3 P 0.40569 0.87881 0.74692 1.00000
  P4 P 0.12119 0.59431 0.75308 1.00000
  O1 O 0.80500 0.87381 0.39932 1.00000
  O2 O 0.12619 0.19500 0.10068 1.00000
  O3 O 0.19500 0.12619 0.60068 1.00000
  O4 O 0.87381 0.80500 0.89932 1.00000
  O5 O 0.32751 0.38612 0.35440 1.00000
  O6 O 0.61388 0.67249 0.14560 1.00000
  O7 O 0.67249 0.61388 0.64560 1.00000
  O8 O 0.38612 0.32751 0.85440 1.00000
  O9 O 0.50426 0.04585 0.20490 1.00000
  O10 O 0.95415 0.49574 0.29510 1.00000
  O11 O 0.49574 0.95415 0.79510 1.00000
  O12 O 0.04585 0.50426 0.70490 1.00000
  O13 O 0.73249 0.17769 0.08995 1.00000
  O14 O 0.82231 0.26751 0.41005 1.00000
  O15 O 0.26751 0.82231 0.91005 1.00000
  O16 O 0.17769 0.73249 0.58995 1.00000

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