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CaTi(GeO3)2

Alexandria ALEX

Alex-ID: agm005285486 · Space group: C2/c (#15)

Basic Information

Formula
CaTi(GeO3)2
Alex-ID
agm005285486
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
249.00
ų
Cell a
7.0259
Å
Cell b
7.0259
Å
Cell c
5.3173
Å
α angle
79.59
°
β angle
79.59
°
γ angle
77.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTi(GeO3)2
Ca
2.00 · 10.0%
Ti
2.00 · 10.0%
Ge
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1075
eV/atom
Formation energy
-2.6491
eV/atom
Corrected total energy
-150.7439
eV
Raw total energy
-142.3164
eV

Electronic Structure

Indirect band gap
1.5935
eV
Direct band gap
1.6360
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1798_spg15

Decomposition

CaTiGeO5 Ca2Ge7O16 TiO2 Ge

Computed at

2023-05-08 10:33:25.940680

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: agm005285486).

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 agm005285486
data_agm005285486
_cell_length_a     7.02591
_cell_length_b     7.02591
_cell_length_c     5.31733
_cell_angle_alpha  79.58539
_cell_angle_beta   79.58539
_cell_angle_gamma  77.17933
_cell_volume       248.99918
_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 0.33534 0.66466 0.75000 1.00000
  Ca2 Ca 0.66466 0.33534 0.25000 1.00000
  Ti1 Ti 0.90181 0.09819 0.75000 1.00000
  Ti2 Ti 0.09819 0.90181 0.25000 1.00000
  Ge1 Ge 0.40430 0.15080 0.85907 1.00000
  Ge2 Ge 0.84920 0.59570 0.64093 1.00000
  Ge3 Ge 0.59570 0.84920 0.14093 1.00000
  Ge4 Ge 0.15080 0.40430 0.35907 1.00000
  O1 O 0.32888 0.36434 0.59273 1.00000
  O2 O 0.63566 0.67112 0.90727 1.00000
  O3 O 0.67112 0.63566 0.40727 1.00000
  O4 O 0.36434 0.32888 0.09273 1.00000
  O5 O 0.13183 0.65864 0.14675 1.00000
  O6 O 0.34136 0.86817 0.35325 1.00000
  O7 O 0.86817 0.34136 0.85325 1.00000
  O8 O 0.65864 0.13183 0.64675 1.00000
  O9 O 0.19015 0.01911 0.88766 1.00000
  O10 O 0.98089 0.80985 0.61234 1.00000
  O11 O 0.80985 0.98089 0.11234 1.00000
  O12 O 0.01911 0.19015 0.38766 1.00000
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