Ca4MgFe(Ge2O7)2

Alexandria ALEX

Alex-ID: agm010701756 · Space group: P-4 (#81)

Alexandria Database API

Basic Information

Formula

Ca4MgFe(Ge2O7)2

Alex-ID

agm010701756

Elements

Sites

Space group

P-4 (#81)

Crystal system

tetragonal

Volume

351.54

Å³

Cell a

8.1977

Cell b

8.1977

Cell c

5.2311

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ca4MgFe(Ge2O7)2

4.00 · 16.7%

1.00 · 4.2%

4.00 · 16.7%

14.00 · 58.3%

Energy & Stability

Energy above hull

0.0405

eV/atom

Formation energy

-2.6702

eV/atom

Corrected total energy

-170.0350

Raw total energy

-157.4700

Electronic Structure

Indirect band gap

1.7940

Direct band gap

1.7967

DOS at Fermi level

0.0000

Total magnetisation

4.0000

μB

Additional Information

Prototype ID

ABC4D4E14_3_spg81

Decomposition

CaFeGeO4 CaMg(GeO3)2 Ca2GeO4

Computed at

2024-04-08 14:12:42

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: agm010701756).

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 agm010701756
data_agm010701756
_cell_length_a     8.19769
_cell_length_b     8.19769
_cell_length_c     5.23106
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       351.53878
_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 0.30012 0.85681 0.01060 1.00000
  Ca2 Ca 0.85681 0.69988 0.98940 1.00000
  Ca3 Ca 0.69988 0.14319 0.01060 1.00000
  Ca4 Ca 0.14319 0.30012 0.98940 1.00000
  Mg1 Mg 0.00000 0.00000 0.50000 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  Ge1 Ge 0.13463 0.65229 0.44503 1.00000
  Ge2 Ge 0.65229 0.86537 0.55497 1.00000
  Ge3 Ge 0.86537 0.34771 0.44503 1.00000
  Ge4 Ge 0.34771 0.13463 0.55497 1.00000
  O1 O 0.50000 0.00000 0.70216 1.00000
  O2 O 0.00000 0.50000 0.29784 1.00000
  O3 O 0.05821 0.82313 0.27013 1.00000
  O4 O 0.94179 0.17687 0.27013 1.00000
  O5 O 0.17687 0.05821 0.72987 1.00000
  O6 O 0.82313 0.94179 0.72987 1.00000
  O7 O 0.63104 0.67001 0.69010 1.00000
  O8 O 0.36896 0.32999 0.69010 1.00000
  O9 O 0.67001 0.36896 0.30990 1.00000
  O10 O 0.32999 0.63104 0.30990 1.00000
  O11 O 0.11664 0.66579 0.77543 1.00000
  O12 O 0.66579 0.88336 0.22457 1.00000
  O13 O 0.88336 0.33421 0.77543 1.00000
  O14 O 0.33421 0.11664 0.22457 1.00000

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