CaGeO3

Alexandria ALEX

Alex-ID: agm005234847 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

CaGeO3

Alex-ID

agm005234847

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

449.95

Å³

Cell a

7.3831

Cell b

7.6347

Cell c

8.2459

α angle

103.53

β angle

95.16

γ angle

90.15

Composition

Element Composition (atomic fraction)

Composition Info

Formula

CaGeO3

6.00 · 20.0%

18.00 · 60.0%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-2.7537

eV/atom

Corrected total energy

-211.5746

Raw total energy

-198.9333

Electronic Structure

Indirect band gap

3.4980

Direct band gap

3.6064

DOS at Fermi level

0.0000

Total magnetisation

-0.1226

μB

Additional Information

Prototype ID

ABC3_84_spg2

Decomposition

CaGeO3

Computed at

2023-05-14 08:07:25.105117

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: agm005234847).

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 agm005234847
data_agm005234847
_cell_length_a     7.38312
_cell_length_b     7.63466
_cell_length_c     8.24593
_cell_angle_alpha  103.52820
_cell_angle_beta   95.15557
_cell_angle_gamma  90.14926
_cell_volume       449.94520
_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 0.96792 0.24622 0.99004 1.00000
  Ca2 Ca 0.03208 0.75378 0.00996 1.00000
  Ca3 Ca 0.26096 0.92764 0.70999 1.00000
  Ca4 Ca 0.73904 0.07236 0.29001 1.00000
  Ca5 Ca 0.25779 0.42681 0.70594 1.00000
  Ca6 Ca 0.74221 0.57319 0.29406 1.00000
  Ge1 Ge 0.22237 0.05549 0.32343 1.00000
  Ge2 Ge 0.77763 0.94451 0.67657 1.00000
  Ge3 Ge 0.22428 0.60754 0.31886 1.00000
  Ge4 Ge 0.77572 0.39246 0.68114 1.00000
  Ge5 Ge 0.44510 0.27462 0.09759 1.00000
  Ge6 Ge 0.55490 0.72538 0.90241 1.00000
  O1 O 0.74253 0.18120 0.73303 1.00000
  O2 O 0.25747 0.81880 0.26697 1.00000
  O3 O 0.77402 0.37099 0.46815 1.00000
  O4 O 0.22598 0.62901 0.53185 1.00000
  O5 O 0.77133 0.86395 0.46130 1.00000
  O6 O 0.22867 0.13605 0.53870 1.00000
  O7 O 0.58039 0.87127 0.75930 1.00000
  O8 O 0.41961 0.12873 0.24070 1.00000
  O9 O 0.97453 0.92638 0.80708 1.00000
  O10 O 0.02547 0.07362 0.19292 1.00000
  O11 O 0.57836 0.50223 0.76874 1.00000
  O12 O 0.42164 0.49777 0.23126 1.00000
  O13 O 0.68204 0.27284 0.10005 1.00000
  O14 O 0.31796 0.72716 0.89995 1.00000
  O15 O 0.28689 0.22710 0.92232 1.00000
  O16 O 0.71311 0.77290 0.07768 1.00000
  O17 O 0.02625 0.52376 0.18842 1.00000
  O18 O 0.97375 0.47624 0.81158 1.00000

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