Sr2CrFe(GeO3)4

Alexandria ALEX

Alex-ID: agm011301034 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula

Sr2CrFe(GeO3)4

Alex-ID

agm011301034

Elements

Sites

Space group

C2 (#5)

Crystal system

monoclinic

Volume

264.74

Å³

Cell a

7.0129

Cell b

7.0129

Cell c

5.6058

α angle

78.90

β angle

78.90

γ angle

83.77

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sr2CrFe(GeO3)4

2.00 · 10.0%

1.00 · 5.0%

4.00 · 20.0%

12.00 · 60.0%

Energy & Stability

Energy above hull

1.0710

eV/atom

Formation energy

-2.3274

eV/atom

Corrected total energy

-145.9807

Raw total energy

-132.8072

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0435

DOS at Fermi level

2.6784

Total magnetisation

6.0523

μB

Additional Information

Prototype ID

ABC2D4E12_5_spg5

Decomposition

Cr2O3 Sr4Cr(FeO5)2 Ge GeO2

Computed at

2024-07-22 19:07:43.401342

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: agm011301034).

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 agm011301034
data_agm011301034
_cell_length_a     7.01290
_cell_length_b     7.01290
_cell_length_c     5.60583
_cell_angle_alpha  78.89514
_cell_angle_beta   78.89514
_cell_angle_gamma  83.76522
_cell_volume       264.73861
_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
  Sr1 Sr 0.69339 0.30661 0.50000 1.00000
  Sr2 Sr 0.30641 0.69359 0.00000 1.00000
  Cr1 Cr 0.91015 0.08985 0.00000 1.00000
  Fe1 Fe 0.09399 0.90601 0.50000 1.00000
  Ge1 Ge 0.62123 0.81422 0.46588 1.00000
  Ge2 Ge 0.18578 0.37877 0.53412 1.00000
  Ge3 Ge 0.37913 0.18758 0.03264 1.00000
  Ge4 Ge 0.81242 0.62087 0.96736 1.00000
  O1 O 0.38375 0.90244 0.56632 1.00000
  O2 O 0.09756 0.61625 0.43368 1.00000
  O3 O 0.61791 0.10065 0.93480 1.00000
  O4 O 0.89935 0.38209 0.06520 1.00000
  O5 O 0.80727 0.97441 0.38392 1.00000
  O6 O 0.02559 0.19273 0.61608 1.00000
  O7 O 0.19437 0.02610 0.10838 1.00000
  O8 O 0.97390 0.80563 0.89162 1.00000
  O9 O 0.62146 0.66545 0.23325 1.00000
  O10 O 0.33455 0.37854 0.76675 1.00000
  O11 O 0.37658 0.33468 0.26815 1.00000
  O12 O 0.66532 0.62342 0.73185 1.00000

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