Navigation

HEAS Data Platform · Materials Science Database

Sr4CdFe3(GeO3)8

Alexandria ALEX

Alex-ID: agm011060880 · Space group: C2 (#5)

Basic Information

Formula
Sr4CdFe3(GeO3)8
Alex-ID
agm011060880
Elements
5
Sites
40
Space group
C2 (#5)
Crystal system
monoclinic
Volume
542.32
ų
Cell a
7.0904
Å
Cell b
7.0904
Å
Cell c
11.2033
Å
α angle
79.17
°
β angle
79.17
°
γ angle
84.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4CdFe3(GeO3)8
Sr
4.00 · 10.0%
Cd
1.00 · 2.5%
Fe
3.00 · 7.5%
Ge
8.00 · 20.0%
O
24.00 · 60.0%

Energy & Stability

Energy above hull
0.0025
eV/atom
Formation energy
-2.3598
eV/atom
Corrected total energy
-283.3990
eV
Raw total energy
-258.3450
eV

Electronic Structure

Indirect band gap
1.5557
eV
Direct band gap
1.5713
eV
DOS at Fermi level
-0.0002
Total magnetisation
12.0000
μB

Additional Information

Prototype ID

AB3C4D8E24_4_spg5

Decomposition

SrGe4O9 SrFe(GeO3)2 SrGeO3 Cd2GeO4

Computed at

2024-08-25 00:00:25.848804

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: agm011060880).

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 agm011060880
data_agm011060880
_cell_length_a     7.09044
_cell_length_b     7.09044
_cell_length_c     11.20327
_cell_angle_alpha  79.17485
_cell_angle_beta   79.17485
_cell_angle_gamma  84.54113
_cell_volume       542.32200
_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 0.30693 0.69307 0.50000 1.00000
  Sr2 Sr 0.30917 0.69083 0.00000 1.00000
  Sr3 Sr 0.68919 0.30647 0.24615 1.00000
  Sr4 Sr 0.69353 0.31081 0.75385 1.00000
  Cd1 Cd 0.90493 0.09507 0.50000 1.00000
  Fe1 Fe 0.90940 0.09060 0.00000 1.00000
  Fe2 Fe 0.09382 0.90619 0.24607 1.00000
  Fe3 Fe 0.09381 0.90618 0.75393 1.00000
  Ge1 Ge 0.81130 0.62662 0.48298 1.00000
  Ge2 Ge 0.81505 0.62099 0.98278 1.00000
  Ge3 Ge 0.37338 0.18870 0.51702 1.00000
  Ge4 Ge 0.37901 0.18494 0.01722 1.00000
  Ge5 Ge 0.18625 0.38058 0.26339 1.00000
  Ge6 Ge 0.18804 0.37735 0.76755 1.00000
  Ge7 Ge 0.62265 0.81196 0.23245 1.00000
  Ge8 Ge 0.61942 0.81375 0.73661 1.00000
  O1 O 0.98228 0.79882 0.43687 1.00000
  O2 O 0.97691 0.80308 0.94522 1.00000
  O3 O 0.20118 0.01772 0.56313 1.00000
  O4 O 0.19692 0.02309 0.05478 1.00000
  O5 O 0.02454 0.19972 0.29450 1.00000
  O6 O 0.02567 0.19553 0.80658 1.00000
  O7 O 0.80447 0.97433 0.19342 1.00000
  O8 O 0.80028 0.97546 0.70550 1.00000
  O9 O 0.89574 0.39745 0.54118 1.00000
  O10 O 0.89338 0.38428 0.03094 1.00000
  O11 O 0.60255 0.10426 0.45882 1.00000
  O12 O 0.61572 0.10662 0.96906 1.00000
  O13 O 0.10833 0.61610 0.21246 1.00000
  O14 O 0.11069 0.61445 0.71921 1.00000
  O15 O 0.38555 0.88931 0.28079 1.00000
  O16 O 0.38390 0.89167 0.78754 1.00000
  O17 O 0.66686 0.62245 0.36521 1.00000
  O18 O 0.66763 0.62170 0.86552 1.00000
  O19 O 0.37830 0.33237 0.13448 1.00000
  O20 O 0.37755 0.33314 0.63479 1.00000
  O21 O 0.32204 0.37731 0.38655 1.00000
  O22 O 0.33479 0.37375 0.88535 1.00000
  O23 O 0.62269 0.67796 0.61345 1.00000
  O24 O 0.62625 0.66521 0.11465 1.00000
Get direct link