Navigation

HEAS Data Platform · Materials Science Database

Ca2AlCrGe2O9F

Alexandria ALEX

Alex-ID: agm010343018 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Ca2AlCrGe2O9F
Alex-ID
agm010343018
Elements
6
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
193.47
ų
Cell a
5.5223
Å
Cell b
5.5907
Å
Cell c
7.2157
Å
α angle
106.09
°
β angle
103.87
°
γ angle
105.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2AlCrGe2O9F
Ca
2.00 · 12.5%
Al
1.00 · 6.3%
Cr
1.00 · 6.3%
Ge
2.00 · 12.5%
O
9.00 · 56.3%
F
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0405
eV/atom
Formation energy
-2.7992
eV/atom
Corrected total energy
-117.4395
eV
Raw total energy
-109.1059
eV

Electronic Structure

Indirect band gap
1.4089
eV
Direct band gap
1.4301
eV
DOS at Fermi level
-0.0002
Total magnetisation
1.9962
μB

Additional Information

Prototype ID

ABCD2E2F9_6_spg1

Decomposition

Al2GeO5 CaCrO4 Ca2Ge7O16 Ca3Al2(GeO4)3 Ca3Cr2(GeO4)3 CaF2

Computed at

2025-02-02 22:27:03

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: agm010343018).

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 agm010343018
data_agm010343018
_cell_length_a     5.52227
_cell_length_b     5.59072
_cell_length_c     7.21566
_cell_angle_alpha  106.09322
_cell_angle_beta   103.86593
_cell_angle_gamma  105.90525
_cell_volume       193.46763
_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 0.17182 0.82952 0.76151 1.00000
  Ca2 Ca 0.83266 0.17522 0.23711 1.00000
  Al1 Al 0.49757 0.50058 0.00521 1.00000
  Cr1 Cr 0.50487 0.49353 0.47971 1.00000
  Ge1 Ge 0.18360 0.81395 0.24812 1.00000
  Ge2 Ge 0.81378 0.18965 0.75195 1.00000
  O1 O 0.58959 0.19533 0.89007 1.00000
  O2 O 0.19737 0.61449 0.40142 1.00000
  O3 O 0.40317 0.81068 0.10517 1.00000
  O4 O 0.81143 0.38044 0.59225 1.00000
  O5 O 0.24469 0.14500 0.41443 1.00000
  O6 O 0.13660 0.26359 0.92218 1.00000
  O7 O 0.75615 0.85187 0.60495 1.00000
  O8 O 0.85850 0.74044 0.08110 1.00000
  O9 O 0.56727 0.43341 0.24792 1.00000
  F1 F 0.43093 0.56232 0.75687 1.00000
Get direct link