BaCa3Cd2(Ge2O7)2

Alexandria ALEX

Alex-ID: agm010844247 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula

BaCa3Cd2(Ge2O7)2

Alex-ID

agm010844247

Elements

Sites

Space group

Cm (#8)

Crystal system

monoclinic

Volume

385.40

Å³

Cell a

8.4264

Cell b

8.4264

Cell c

5.4399

α angle

88.33

β angle

88.33

γ angle

86.97

Composition

Element Composition (atomic fraction)

Composition Info

Formula

BaCa3Cd2(Ge2O7)2

1.00 · 4.2%

3.00 · 12.5%

2.00 · 8.3%

4.00 · 16.7%

14.00 · 58.3%

Energy & Stability

Energy above hull

0.0577

eV/atom

Formation energy

-2.4854

eV/atom

Corrected total energy

-157.3101

Raw total energy

-147.4781

Electronic Structure

Indirect band gap

2.7259

Direct band gap

2.8279

DOS at Fermi level

0.0000

Total magnetisation

0.0002

μB

Additional Information

Prototype ID

AB2C3D4E14_14_spg1

Decomposition

BaCa2(GeO3)3 CaCdGeO4 BaGeO3

Computed at

2024-07-24 08:06:24.021100

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: agm010844247).

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 agm010844247
data_agm010844247
_cell_length_a     8.42640
_cell_length_b     8.42640
_cell_length_c     5.43986
_cell_angle_alpha  88.32854
_cell_angle_beta   88.32854
_cell_angle_gamma  86.96810
_cell_volume       385.40003
_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
  Ba1 Ba 0.66218 0.66218 0.53420 1.00000
  Ca1 Ca 0.15684 0.80208 0.52035 1.00000
  Ca2 Ca 0.31244 0.31244 0.43296 1.00000
  Ca3 Ca 0.80208 0.15684 0.52035 1.00000
  Cd1 Cd 0.00433 0.47917 0.01294 1.00000
  Cd2 Cd 0.47917 0.00433 0.01294 1.00000
  Ge1 Ge 0.87587 0.87587 0.95385 1.00000
  Ge2 Ge 0.34718 0.64278 0.08042 1.00000
  Ge3 Ge 0.14921 0.14921 0.87114 1.00000
  Ge4 Ge 0.64278 0.34718 0.08042 1.00000
  O1 O 0.49571 0.49571 0.19417 1.00000
  O2 O 0.00787 0.00787 0.77883 1.00000
  O3 O 0.88259 0.88259 0.27254 1.00000
  O4 O 0.34947 0.66313 0.76310 1.00000
  O5 O 0.16835 0.16835 0.18528 1.00000
  O6 O 0.66313 0.34947 0.76310 1.00000
  O7 O 0.93878 0.69874 0.80001 1.00000
  O8 O 0.39236 0.81107 0.24902 1.00000
  O9 O 0.08285 0.32397 0.70811 1.00000
  O10 O 0.57138 0.18211 0.25485 1.00000
  O11 O 0.81107 0.39236 0.24902 1.00000
  O12 O 0.32397 0.08285 0.70811 1.00000
  O13 O 0.18211 0.57138 0.25485 1.00000
  O14 O 0.69874 0.93878 0.80001 1.00000

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