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CaAlGeO4F

Alexandria ALEX

Alex-ID: agm011100537 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
CaAlGeO4F
Alex-ID
agm011100537
Elements
5
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
189.46
ų
Cell a
5.5127
Å
Cell b
5.5127
Å
Cell c
7.1848
Å
α angle
74.74
°
β angle
105.26
°
γ angle
74.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaAlGeO4F
Ca
2.00 · 12.5%
Al
2.00 · 12.5%
Ge
2.00 · 12.5%
O
8.00 · 50.0%
F
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0164
eV/atom
Formation energy
-3.1241
eV/atom
Corrected total energy
-113.2226
eV
Raw total energy
-107.6042
eV

Electronic Structure

Indirect band gap
4.0129
eV
Direct band gap
4.0129
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE4_4_spg2

Decomposition

Al2GeO5 Ca2Ge7O16 Ca3Al2(GeO4)3 CaF2

Computed at

2025-02-06 04:45:22

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: agm011100537).

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 agm011100537
data_agm011100537
_cell_length_a     5.51269
_cell_length_b     5.51269
_cell_length_c     7.18476
_cell_angle_alpha  74.74204
_cell_angle_beta   105.25796
_cell_angle_gamma  74.48856
_cell_volume       189.45925
_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 0.83286 0.83286 0.75000 1.00000
  Ca2 Ca 0.16714 0.16714 0.25000 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  Al2 Al 0.50000 0.50000 0.00000 1.00000
  Ge1 Ge 0.18731 0.18731 0.75000 1.00000
  Ge2 Ge 0.81269 0.81269 0.25000 1.00000
  O1 O 0.19790 0.39822 0.89913 1.00000
  O2 O 0.39822 0.19790 0.60087 1.00000
  O3 O 0.80210 0.60178 0.10087 1.00000
  O4 O 0.60178 0.80210 0.39913 1.00000
  O5 O 0.25820 0.85491 0.91384 1.00000
  O6 O 0.74180 0.14509 0.08616 1.00000
  O7 O 0.85491 0.25820 0.58616 1.00000
  O8 O 0.14509 0.74180 0.41384 1.00000
  F1 F 0.56539 0.56539 0.75000 1.00000
  F2 F 0.43461 0.43461 0.25000 1.00000
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