Navigation

HEAS Data Platform · Materials Science Database

Sr4MgFe2Ge3O14

Alexandria ALEX

Alex-ID: agm010844673 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Sr4MgFe2Ge3O14
Alex-ID
agm010844673
Elements
5
Sites
24
Space group
P1 (#1)
Crystal system
triclinic
Volume
370.14
ų
Cell a
5.4130
Å
Cell b
8.3214
Å
Cell c
8.2180
Å
α angle
89.71
°
β angle
90.67
°
γ angle
89.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4MgFe2Ge3O14
Sr
4.00 · 16.7%
Mg
1.00 · 4.2%
Fe
2.00 · 8.3%
Ge
3.00 · 12.5%
O
14.00 · 58.3%

Energy & Stability

Energy above hull
0.1065
eV/atom
Formation energy
-2.5421
eV/atom
Corrected total energy
-169.5562
eV
Raw total energy
-154.2581
eV

Electronic Structure

Indirect band gap
1.9399
eV
Direct band gap
1.9615
eV
DOS at Fermi level
0.0000
Total magnetisation
5.9931
μB

Additional Information

Prototype ID

AB2C3D4E14_7_spg1

Decomposition

Sr2MgGe2O7 Sr2Fe2GeO7

Computed at

2024-04-08 16:23:45

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: agm010844673).

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 agm010844673
data_agm010844673
_cell_length_a     5.41302
_cell_length_b     8.32145
_cell_length_c     8.21801
_cell_angle_alpha  89.70920
_cell_angle_beta   90.67450
_cell_angle_gamma  89.91088
_cell_volume       370.14288
_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 0.47715 0.66439 0.17593 1.00000
  Sr2 Sr 0.50276 0.81877 0.64239 1.00000
  Sr3 Sr 0.49863 0.33968 0.83501 1.00000
  Sr4 Sr 0.51416 0.16236 0.34475 1.00000
  Mg1 Mg 0.00848 0.49837 0.50330 1.00000
  Fe1 Fe 0.99366 0.00214 0.99564 1.00000
  Fe2 Fe 0.02888 0.85541 0.35788 1.00000
  Ge1 Ge 0.96007 0.64000 0.85604 1.00000
  Ge2 Ge 0.04913 0.14596 0.64113 1.00000
  Ge3 Ge 0.96011 0.36131 0.14664 1.00000
  O1 O 0.82134 0.51215 0.01130 1.00000
  O2 O 0.18449 0.00642 0.50394 1.00000
  O3 O 0.69006 0.86543 0.36025 1.00000
  O4 O 0.28098 0.63205 0.85887 1.00000
  O5 O 0.72705 0.14611 0.63989 1.00000
  O6 O 0.28104 0.36144 0.14242 1.00000
  O7 O 0.20974 0.67281 0.42156 1.00000
  O8 O 0.81836 0.82918 0.89804 1.00000
  O9 O 0.21210 0.32333 0.59045 1.00000
  O10 O 0.80889 0.18199 0.07651 1.00000
  O11 O 0.80405 0.40679 0.32743 1.00000
  O12 O 0.19219 0.09327 0.83380 1.00000
  O13 O 0.79613 0.57295 0.68176 1.00000
  O14 O 0.18052 0.90768 0.15506 1.00000
Get direct link