AlFe11(Ge5O18)2

Alexandria ALEX

Alex-ID: agm010946740 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula

AlFe11(Ge5O18)2

Alex-ID

agm010946740

Elements

Sites

Space group

C2 (#5)

Crystal system

monoclinic

Volume

910.93

Å³

Cell a

10.3597

Cell b

10.3597

Cell c

10.0142

α angle

89.86

β angle

89.86

γ angle

122.05

Composition

Element Composition (atomic fraction)

Composition Info

Formula

AlFe11(Ge5O18)2

1.00 · 1.7%

11.00 · 19.0%

10.00 · 17.2%

36.00 · 62.1%

Energy & Stability

Energy above hull

0.0528

eV/atom

Formation energy

-2.0010

eV/atom

Corrected total energy

-437.5594

Raw total energy

-382.2139

Electronic Structure

Indirect band gap

1.5827

Direct band gap

1.5855

DOS at Fermi level

-0.0001

Total magnetisation

51.0000

μB

Additional Information

Prototype ID

AB10C11D36_0_spg5

Decomposition

Fe3(GeO4)2 Al2GeO5 Fe2GeO4 GeO2

Computed at

2024-07-13 01:51:51.055503

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: agm010946740).

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 agm010946740
data_agm010946740
_cell_length_a     10.35970
_cell_length_b     10.35970
_cell_length_c     10.01415
_cell_angle_alpha  89.86419
_cell_angle_beta   89.86419
_cell_angle_gamma  122.05036
_cell_volume       910.93105
_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
  Al1 Al 0.34093 0.65907 0.00000 1.00000
  Fe1 Fe 0.33838 0.66162 0.50000 1.00000
  Fe2 Fe 0.66150 0.33850 0.50000 1.00000
  Fe3 Fe 0.65818 0.34182 0.00000 1.00000
  Fe4 Fe 0.76287 0.64852 0.75002 1.00000
  Fe5 Fe 0.23833 0.35485 0.75257 1.00000
  Fe6 Fe 0.64515 0.76167 0.24743 1.00000
  Fe7 Fe 0.35148 0.23713 0.24998 1.00000
  Fe8 Fe 0.99992 0.49918 0.50940 1.00000
  Fe9 Fe 0.50082 0.00008 0.49060 1.00000
  Fe10 Fe 0.00153 0.49969 0.03954 1.00000
  Fe11 Fe 0.50031 0.99847 0.96046 1.00000
  Ge1 Ge 0.50008 0.49992 0.50000 1.00000
  Ge2 Ge 0.49687 0.50313 0.00000 1.00000
  Ge3 Ge 0.37522 0.11545 0.74696 1.00000
  Ge4 Ge 0.61978 0.88003 0.74950 1.00000
  Ge5 Ge 0.11997 0.38022 0.25050 1.00000
  Ge6 Ge 0.88455 0.62478 0.25304 1.00000
  Ge7 Ge 0.14174 0.72586 0.77122 1.00000
  Ge8 Ge 0.85766 0.26833 0.76843 1.00000
  Ge9 Ge 0.73167 0.14234 0.23157 1.00000
  Ge10 Ge 0.27414 0.85826 0.22878 1.00000
  O1 O 0.96205 0.69995 0.76646 1.00000
  O2 O 0.03515 0.29019 0.75977 1.00000
  O3 O 0.70981 0.96485 0.24023 1.00000
  O4 O 0.30005 0.03795 0.23354 1.00000
  O5 O 0.34883 0.83804 0.38327 1.00000
  O6 O 0.65628 0.16384 0.38528 1.00000
  O7 O 0.83616 0.34372 0.61472 1.00000
  O8 O 0.16196 0.65117 0.61673 1.00000
  O9 O 0.62963 0.16138 0.10097 1.00000
  O10 O 0.36916 0.82935 0.09733 1.00000
  O11 O 0.17065 0.63084 0.90267 1.00000
  O12 O 0.83862 0.37037 0.89903 1.00000
  O13 O 0.28793 0.91964 0.79325 1.00000
  O14 O 0.70727 0.07623 0.79632 1.00000
  O15 O 0.92377 0.29273 0.20368 1.00000
  O16 O 0.08036 0.71207 0.20675 1.00000
  O17 O 0.13639 0.47155 0.40520 1.00000
  O18 O 0.86548 0.53250 0.40832 1.00000
  O19 O 0.46750 0.13452 0.59168 1.00000
  O20 O 0.52845 0.86361 0.59480 1.00000
  O21 O 0.81287 0.48992 0.12354 1.00000
  O22 O 0.19449 0.51520 0.12017 1.00000
  O23 O 0.48480 0.80551 0.87983 1.00000
  O24 O 0.51008 0.18713 0.87646 1.00000
  O25 O 0.25903 0.18770 0.74486 1.00000
  O26 O 0.74272 0.81587 0.74072 1.00000
  O27 O 0.18413 0.25728 0.25928 1.00000
  O28 O 0.81230 0.74097 0.25514 1.00000
  O29 O 0.48171 0.35039 0.39822 1.00000
  O30 O 0.51734 0.64887 0.39739 1.00000
  O31 O 0.35113 0.48266 0.60261 1.00000
  O32 O 0.64961 0.51829 0.60178 1.00000
  O33 O 0.51365 0.65629 0.09447 1.00000
  O34 O 0.47556 0.34935 0.09589 1.00000
  O35 O 0.65065 0.52444 0.90411 1.00000
  O36 O 0.34371 0.48635 0.90553 1.00000

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