Cd3In12FeGe4(BO9)4

Alexandria ALEX

Alex-ID: agm010285301 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula

Cd3In12FeGe4(BO9)4

Alex-ID

agm010285301

Elements

Sites

Space group

Pm (#6)

Crystal system

monoclinic

Volume

925.44

Å³

Cell a

6.5573

Cell b

11.4945

Cell c

12.2788

α angle

89.39

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cd3In12FeGe4(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

0.0453

eV/atom

Formation energy

-2.0738

eV/atom

Corrected total energy

-392.5729

Raw total energy

-364.5575

Electronic Structure

Indirect band gap

1.4875

Direct band gap

1.4875

DOS at Fermi level

-0.0002

Total magnetisation

-2.0072

μB

Additional Information

Prototype ID

AB3C4D4E12F36_0_spg6

Decomposition

In2Ge2O7 Fe2GeO4 Cd2GeO4 InBO3 In2O3

Computed at

2024-06-24 11:53:00.114536

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: agm010285301).

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 agm010285301
data_agm010285301
_cell_length_a     6.55729
_cell_length_b     11.49451
_cell_length_c     12.27883
_cell_angle_alpha  89.38827
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       925.43624
_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 0.50000 0.09392 0.22114 1.00000
  Cd2 Cd 0.00000 0.58741 0.27919 1.00000
  Cd3 Cd 0.00000 0.91306 0.77558 1.00000
  In1 In 0.74878 0.49572 0.50569 1.00000
  In2 In 0.25047 0.00224 0.99725 1.00000
  In3 In 0.25122 0.49572 0.50569 1.00000
  In4 In 0.74953 0.00224 0.99725 1.00000
  In5 In 0.50000 0.27038 0.94587 1.00000
  In6 In 0.50000 0.23041 0.46173 1.00000
  In7 In 0.00000 0.73148 0.04536 1.00000
  In8 In 0.00000 0.76531 0.54738 1.00000
  In9 In 0.75000 0.99758 0.49670 1.00000
  In10 In 0.25157 0.50039 0.99913 1.00000
  In11 In 0.25000 0.99758 0.49670 1.00000
  In12 In 0.74843 0.50039 0.99913 1.00000
  Fe1 Fe 0.50000 0.41748 0.72470 1.00000
  Ge1 Ge 0.50000 0.07941 0.75555 1.00000
  Ge2 Ge 0.50000 0.42989 0.26249 1.00000
  Ge3 Ge 0.00000 0.92981 0.23720 1.00000
  Ge4 Ge 0.00000 0.56418 0.74235 1.00000
  B1 B 0.00000 0.24697 0.49496 1.00000
  B2 B 0.00000 0.25220 0.99145 1.00000
  B3 B 0.50000 0.74811 0.50819 1.00000
  B4 B 0.50000 0.75048 0.00385 1.00000
  O1 O 0.00000 0.94502 0.59808 1.00000
  O2 O 0.00000 0.55159 0.10085 1.00000
  O3 O 0.50000 0.05172 0.39817 1.00000
  O4 O 0.50000 0.45063 0.89250 1.00000
  O5 O 0.81624 0.31379 0.99176 1.00000
  O6 O 0.18231 0.18485 0.49354 1.00000
  O7 O 0.31720 0.68814 0.00456 1.00000
  O8 O 0.68289 0.81042 0.50635 1.00000
  O9 O 0.68280 0.68814 0.00456 1.00000
  O10 O 0.31711 0.81042 0.50635 1.00000
  O11 O 0.18376 0.31379 0.99176 1.00000
  O12 O 0.81769 0.18485 0.49354 1.00000
  O13 O 0.50000 0.23468 0.77723 1.00000
  O14 O 0.50000 0.27716 0.29308 1.00000
  O15 O 0.00000 0.77634 0.21203 1.00000
  O16 O 0.00000 0.71769 0.71328 1.00000
  O17 O 0.50000 0.38339 0.55281 1.00000
  O18 O 0.50000 0.11654 0.03460 1.00000
  O19 O 0.00000 0.60905 0.46687 1.00000
  O20 O 0.00000 0.88775 0.95932 1.00000
  O21 O 0.50000 0.05207 0.61279 1.00000
  O22 O 0.50000 0.45412 0.11806 1.00000
  O23 O 0.00000 0.95245 0.38068 1.00000
  O24 O 0.00000 0.54747 0.88614 1.00000
  O25 O 0.00000 0.36634 0.49783 1.00000
  O26 O 0.00000 0.13269 0.99166 1.00000
  O27 O 0.50000 0.62859 0.51185 1.00000
  O28 O 0.50000 0.87016 0.00176 1.00000
  O29 O 0.77644 0.50122 0.68453 1.00000
  O30 O 0.21989 0.98943 0.17405 1.00000
  O31 O 0.28258 0.48840 0.32796 1.00000
  O32 O 0.71910 0.01984 0.82017 1.00000
  O33 O 0.71742 0.48840 0.32796 1.00000
  O34 O 0.28090 0.01984 0.82017 1.00000
  O35 O 0.22356 0.50122 0.68453 1.00000
  O36 O 0.78011 0.98943 0.17405 1.00000

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