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Sr4Mg3Fe(GeO3)8

Alexandria ALEX

Alex-ID: agm011028541 · Space group: P2 (#3)

Basic Information

Formula
Sr4Mg3Fe(GeO3)8
Alex-ID
agm011028541
Elements
5
Sites
40
Space group
P2 (#3)
Crystal system
monoclinic
Volume
523.19
ų
Cell a
9.3953
Å
Cell b
5.5706
Å
Cell c
10.3779
Å
α angle
74.42
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4Mg3Fe(GeO3)8
Sr
4.00 · 10.0%
Mg
3.00 · 7.5%
Fe
1.00 · 2.5%
Ge
8.00 · 20.0%
O
24.00 · 60.0%

Energy & Stability

Energy above hull
0.0001
eV/atom
Formation energy
-2.5946
eV/atom
Corrected total energy
-279.7242
eV
Raw total energy
-260.1363
eV

Electronic Structure

Indirect band gap
1.8177
eV
Direct band gap
1.8643
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB3C4D8E24_3_spg3

Decomposition

SrFe(GeO3)2 SrMg(GeO3)2

Computed at

2024-10-01 05:17:25.952137

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: agm011028541).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm011028541
data_agm011028541
_cell_length_a     9.39530
_cell_length_b     5.57057
_cell_length_c     10.37789
_cell_angle_alpha  74.41876
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       523.18918
_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 0.19112 0.50000 0.00000 1.00000
  Sr2 Sr 0.69289 0.50000 0.50000 1.00000
  Sr3 Sr 0.80702 0.00000 0.00000 1.00000
  Sr4 Sr 0.30722 0.00000 0.50000 1.00000
  Mg1 Mg 0.09038 0.50000 0.50000 1.00000
  Mg2 Mg 0.40947 0.00000 0.00000 1.00000
  Mg3 Mg 0.91032 0.00000 0.50000 1.00000
  Fe1 Fe 0.59073 0.50000 0.00000 1.00000
  Ge1 Ge 0.90496 0.45878 0.22027 1.00000
  Ge2 Ge 0.40211 0.46100 0.71855 1.00000
  Ge3 Ge 0.90496 0.54122 0.77973 1.00000
  Ge4 Ge 0.40211 0.53900 0.28145 1.00000
  Ge5 Ge 0.09770 0.04061 0.78054 1.00000
  Ge6 Ge 0.59660 0.03739 0.28200 1.00000
  Ge7 Ge 0.09770 0.95939 0.21946 1.00000
  Ge8 Ge 0.59660 0.96261 0.71800 1.00000
  O1 O 0.91794 0.37810 0.39419 1.00000
  O2 O 0.41303 0.37824 0.89294 1.00000
  O3 O 0.91794 0.62190 0.60581 1.00000
  O4 O 0.41303 0.62176 0.10706 1.00000
  O5 O 0.08326 0.12128 0.60660 1.00000
  O6 O 0.58282 0.11155 0.10821 1.00000
  O7 O 0.08326 0.87872 0.39340 1.00000
  O8 O 0.58282 0.88845 0.89179 1.00000
  O9 O 0.74406 0.56015 0.14265 1.00000
  O10 O 0.24141 0.56040 0.64023 1.00000
  O11 O 0.74406 0.43985 0.85735 1.00000
  O12 O 0.24141 0.43960 0.35977 1.00000
  O13 O 0.25828 0.93990 0.85860 1.00000
  O14 O 0.75770 0.94036 0.36020 1.00000
  O15 O 0.25828 0.06010 0.14140 1.00000
  O16 O 0.75770 0.05964 0.63980 1.00000
  O17 O 0.97986 0.22706 0.14566 1.00000
  O18 O 0.47941 0.23110 0.64376 1.00000
  O19 O 0.97986 0.77294 0.85434 1.00000
  O20 O 0.47941 0.76890 0.35624 1.00000
  O21 O 0.02155 0.27267 0.85441 1.00000
  O22 O 0.51976 0.27107 0.35417 1.00000
  O23 O 0.02155 0.72733 0.14559 1.00000
  O24 O 0.51976 0.72893 0.64583 1.00000
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