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CaGe(AsO4)2

Alexandria ALEX

Alex-ID: agm004916639 · Space group: R32 (#155)

Basic Information

Formula
CaGe(AsO4)2
Alex-ID
agm004916639
Elements
4
Sites
12
Space group
R32 (#155)
Crystal system
trigonal
Volume
154.82
ų
Cell a
4.7941
Å
Cell b
4.7941
Å
Cell c
8.2558
Å
α angle
73.12
°
β angle
73.12
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaGe(AsO4)2
Ca
1.00 · 8.3%
Ge
1.00 · 8.3%
As
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2695
eV/atom
Formation energy
-1.9269
eV/atom
Corrected total energy
-78.7074
eV
Raw total energy
-73.0891
eV

Electronic Structure

Indirect band gap
2.0062
eV
Direct band gap
2.0062
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_327_spg155

Decomposition

Ca(AsO3)2 GeO2

Computed at

2023-01-01 22:25:26.378638

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: agm004916639).

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 agm004916639
data_agm004916639
_cell_length_a     4.79412
_cell_length_b     4.79412
_cell_length_c     8.25578
_cell_angle_alpha  73.12115
_cell_angle_beta   73.12115
_cell_angle_gamma  60.00000
_cell_volume       154.81541
_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 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.50000 0.50000 0.50000 1.00000
  As1 As 0.75777 0.75777 0.72669 1.00000
  As2 As 0.24223 0.24223 0.27331 1.00000
  O1 O 0.68506 0.68506 0.94482 1.00000
  O2 O 0.31494 0.31494 0.05518 1.00000
  O3 O 0.55276 0.24644 0.33706 1.00000
  O4 O 0.75356 0.44724 0.66294 1.00000
  O5 O 0.13626 0.75356 0.66294 1.00000
  O6 O 0.24644 0.86374 0.33706 1.00000
  O7 O 0.86374 0.55276 0.33706 1.00000
  O8 O 0.44724 0.13626 0.66294 1.00000
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