Cd3Ga12FeGe4(BO9)4

Alexandria ALEX

Alex-ID: agm010283097 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula

Cd3Ga12FeGe4(BO9)4

Alex-ID

agm010283097

Elements

Sites

Space group

Pm (#6)

Crystal system

monoclinic

Volume

794.63

Å³

Cell a

10.8797

Cell b

6.0989

Cell c

11.9766

α angle

90.00

β angle

90.68

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cd3Ga12FeGe4(BO9)4

3.00 · 5.0%

12.00 · 20.0%

1.00 · 1.7%

4.00 · 6.7%

36.00 · 60.0%

Energy & Stability

Energy above hull

0.0056

eV/atom

Formation energy

-2.2491

eV/atom

Corrected total energy

-406.2066

Raw total energy

-378.1912

Electronic Structure

Indirect band gap

1.7249

Direct band gap

1.7779

DOS at Fermi level

0.0000

Total magnetisation

4.0000

μB

Additional Information

Prototype ID

AB3C4D4E12F36_0_spg6

Decomposition

Cd3Ga2(GeO4)3 Ga4GeO8 Ga5BO9 CdB4O7 Ga3FeGeBO9

Computed at

2025-02-26 19:28:26

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: agm010283097).

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 agm010283097
data_agm010283097
_cell_length_a     10.87967
_cell_length_b     6.09887
_cell_length_c     11.97658
_cell_angle_alpha  90.00000
_cell_angle_beta   90.68129
_cell_angle_gamma  90.00000
_cell_volume       794.63424
_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
  Cd1 Cd 0.89681 0.00000 0.21851 1.00000
  Cd2 Cd 0.40047 0.50000 0.28096 1.00000
  Cd3 Cd 0.09880 0.50000 0.77748 1.00000
  Ga1 Ga 0.50538 0.75087 0.50493 1.00000
  Ga2 Ga 0.99663 0.24984 0.99636 1.00000
  Ga3 Ga 0.50538 0.24913 0.50493 1.00000
  Ga4 Ga 0.99663 0.75016 0.99636 1.00000
  Ga5 Ga 0.72630 0.00000 0.94590 1.00000
  Ga6 Ga 0.77225 0.00000 0.45583 1.00000
  Ga7 Ga 0.26869 0.50000 0.04687 1.00000
  Ga8 Ga 0.23354 0.50000 0.54864 1.00000
  Ga9 Ga 0.00313 0.75033 0.49760 1.00000
  Ga10 Ga 0.49840 0.24958 0.00039 1.00000
  Ga11 Ga 0.00313 0.24967 0.49760 1.00000
  Ga12 Ga 0.49840 0.75042 0.00039 1.00000
  Fe1 Fe 0.58948 0.00000 0.72335 1.00000
  Ge1 Ge 0.92733 0.00000 0.76115 1.00000
  Ge2 Ge 0.56291 0.00000 0.26715 1.00000
  Ge3 Ge 0.06273 0.50000 0.23217 1.00000
  Ge4 Ge 0.44097 0.50000 0.73798 1.00000
  B1 B 0.75457 0.50000 0.49998 1.00000
  B2 B 0.74623 0.50000 0.99783 1.00000
  B3 B 0.25292 0.00000 0.50284 1.00000
  B4 B 0.24864 0.00000 0.99887 1.00000
  O1 O 0.05414 0.50000 0.58771 1.00000
  O2 O 0.44885 0.50000 0.09147 1.00000
  O3 O 0.95227 0.00000 0.40825 1.00000
  O4 O 0.54632 0.00000 0.90664 1.00000
  O5 O 0.68083 0.69750 0.99980 1.00000
  O6 O 0.82040 0.30371 0.49968 1.00000
  O7 O 0.31489 0.19665 0.99857 1.00000
  O8 O 0.18694 0.80325 0.49897 1.00000
  O9 O 0.31489 0.80335 0.99857 1.00000
  O10 O 0.18694 0.19675 0.49897 1.00000
  O11 O 0.68083 0.30250 0.99980 1.00000
  O12 O 0.82040 0.69629 0.49968 1.00000
  O13 O 0.76434 0.00000 0.79011 1.00000
  O14 O 0.72360 0.00000 0.30191 1.00000
  O15 O 0.22341 0.50000 0.20019 1.00000
  O16 O 0.28036 0.50000 0.70248 1.00000
  O17 O 0.62016 0.00000 0.53035 1.00000
  O18 O 0.88115 0.00000 0.01749 1.00000
  O19 O 0.38999 0.50000 0.48442 1.00000
  O20 O 0.11331 0.50000 0.97533 1.00000
  O21 O 0.97126 0.00000 0.61903 1.00000
  O22 O 0.52679 0.00000 0.12244 1.00000
  O23 O 0.02951 0.50000 0.37649 1.00000
  O24 O 0.46967 0.50000 0.88280 1.00000
  O25 O 0.62917 0.50000 0.50075 1.00000
  O26 O 0.87153 0.50000 0.99496 1.00000
  O27 O 0.37833 0.00000 0.51025 1.00000
  O28 O 0.12317 0.00000 0.99847 1.00000
  O29 O 0.50362 0.73161 0.67209 1.00000
  O30 O 0.00731 0.26857 0.16112 1.00000
  O31 O 0.50854 0.22891 0.34000 1.00000
  O32 O 0.98366 0.76801 0.83201 1.00000
  O33 O 0.50854 0.77109 0.34000 1.00000
  O34 O 0.98366 0.23199 0.83201 1.00000
  O35 O 0.50362 0.26839 0.67209 1.00000
  O36 O 0.00731 0.73143 0.16112 1.00000

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