MgIn4(Ge2O7)2

Alexandria ALEX

Alex-ID: agm005284165 · Space group: Imm2 (#44)

Alexandria Database API

Basic Information

Formula

MgIn4(Ge2O7)2

Alex-ID

agm005284165

Elements

Sites

Space group

Imm2 (#44)

Crystal system

orthorhombic

Volume

316.77

Å³

Cell a

7.9618

Cell b

7.9618

Cell c

8.5914

α angle

57.35

β angle

57.35

γ angle

45.87

Composition

Element Composition (atomic fraction)

Composition Info

Formula

MgIn4(Ge2O7)2

1.00 · 4.3%

4.00 · 17.4%

14.00 · 60.9%

Energy & Stability

Energy above hull

0.2166

eV/atom

Formation energy

-1.8976

eV/atom

Corrected total energy

-144.2030

Raw total energy

-134.3710

Electronic Structure

Indirect band gap

0.2080

Direct band gap

1.0321

DOS at Fermi level

1.5775

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB4C4D14_1_spg216

Decomposition

In2Ge2O7 MgGeO3 In2O3 Ge

Computed at

2024-10-07 00:41:35

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: agm005284165).

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 agm005284165
data_agm005284165
_cell_length_a     7.96178
_cell_length_b     7.96178
_cell_length_c     8.59144
_cell_angle_alpha  57.34750
_cell_angle_beta   57.34750
_cell_angle_gamma  45.86517
_cell_volume       316.76931
_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
  Mg1 Mg 0.06313 0.06313 0.18687 1.00000
  In1 In 0.51181 0.51181 0.01681 1.00000
  In2 In 0.51138 0.02694 0.48084 1.00000
  In3 In 0.02694 0.51138 0.48084 1.00000
  In4 In 0.51181 0.51181 0.45956 1.00000
  Ge1 Ge 0.00418 0.00418 0.55312 1.00000
  Ge2 Ge 0.04796 0.56493 0.94356 1.00000
  Ge3 Ge 0.56493 0.04796 0.94356 1.00000
  Ge4 Ge 0.00418 0.00418 0.93851 1.00000
  O1 O 0.42414 0.42414 0.32586 1.00000
  O2 O 0.64339 0.64339 0.60661 1.00000
  O3 O 0.28303 0.88391 0.97061 1.00000
  O4 O 0.88391 0.28303 0.36245 1.00000
  O5 O 0.88391 0.28303 0.97061 1.00000
  O6 O 0.28303 0.88391 0.36245 1.00000
  O7 O 0.88932 0.88932 0.36068 1.00000
  O8 O 0.24040 0.24040 0.00960 1.00000
  O9 O 0.65886 0.12218 0.03049 1.00000
  O10 O 0.12218 0.65886 0.68847 1.00000
  O11 O 0.12218 0.65886 0.03049 1.00000
  O12 O 0.65886 0.12218 0.68847 1.00000
  O13 O 0.05979 0.05979 0.69021 1.00000
  O14 O 0.72105 0.72105 0.02895 1.00000

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