Ba3Cr2(Ge2O7)2

Alexandria ALEX

Alex-ID: agm009385667 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula

Ba3Cr2(Ge2O7)2

Alex-ID

agm009385667

Elements

Sites

Space group

C2 (#5)

Crystal system

monoclinic

Volume

339.81

Å³

Cell a

8.6495

Cell b

8.6495

Cell c

5.4325

α angle

88.19

β angle

88.19

γ angle

56.79

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ba3Cr2(Ge2O7)2

3.00 · 13.0%

2.00 · 8.7%

4.00 · 17.4%

14.00 · 60.9%

Energy & Stability

Energy above hull

0.0223

eV/atom

Formation energy

-2.5423

eV/atom

Corrected total energy

-171.3713

Raw total energy

-157.5132

Electronic Structure

Indirect band gap

1.6187

Direct band gap

1.8168

DOS at Fermi level

0.0000

Total magnetisation

6.0000

μB

Additional Information

Prototype ID

A2B3C4D14_40_spg5

Decomposition

BaGe4O9 BaGeO3 Cr2O3

Computed at

2024-05-15 01:00:36.375832

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: agm009385667).

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 agm009385667
data_agm009385667
_cell_length_a     8.64951
_cell_length_b     8.64951
_cell_length_c     5.43248
_cell_angle_alpha  88.19034
_cell_angle_beta   88.19034
_cell_angle_gamma  56.78714
_cell_volume       339.81359
_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 0.46244 0.53756 0.50000 1.00000
  Ba2 Ba 0.58542 0.00086 0.48549 1.00000
  Ba3 Ba 0.99914 0.41458 0.51451 1.00000
  Cr1 Cr 0.99576 0.00424 0.50000 1.00000
  Cr2 Cr 0.80127 0.19873 0.00000 1.00000
  Ge1 Ge 0.23911 0.00723 0.03858 1.00000
  Ge2 Ge 0.99277 0.76089 0.96142 1.00000
  Ge3 Ge 0.66508 0.66498 0.99437 1.00000
  Ge4 Ge 0.33502 0.33492 0.00563 1.00000
  O1 O 0.11512 0.76057 0.70097 1.00000
  O2 O 0.76889 0.10284 0.69791 1.00000
  O3 O 0.05929 0.10963 0.81876 1.00000
  O4 O 0.89037 0.94071 0.18124 1.00000
  O5 O 0.89716 0.23111 0.30209 1.00000
  O6 O 0.23943 0.88488 0.29903 1.00000
  O7 O 0.67507 0.67260 0.30941 1.00000
  O8 O 0.32740 0.32493 0.69059 1.00000
  O9 O 0.14721 0.55006 0.13949 1.00000
  O10 O 0.53715 0.29083 0.14237 1.00000
  O11 O 0.28359 0.17577 0.15698 1.00000
  O12 O 0.82423 0.71641 0.84302 1.00000
  O13 O 0.70917 0.46285 0.85763 1.00000
  O14 O 0.44994 0.85279 0.86051 1.00000

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