Ca10Fe4Co(WO6)5

Alexandria ALEX

Alex-ID: agm011107429 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Ca10Fe4Co(WO6)5

Alex-ID

agm011107429

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

619.25

Å³

Cell a

7.8535

Cell b

9.6895

Cell c

9.6796

α angle

81.11

β angle

113.56

γ angle

113.49

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ca10Fe4Co(WO6)5

10.00 · 20.0%

4.00 · 8.0%

1.00 · 2.0%

5.00 · 10.0%

30.00 · 60.0%

Energy & Stability

Energy above hull

0.0201

eV/atom

Formation energy

-2.6706

eV/atom

Corrected total energy

-408.0356

Raw total energy

-352.4059

Electronic Structure

Indirect band gap

2.0311

Direct band gap

2.0693

DOS at Fermi level

0.0000

Total magnetisation

19.0000

μB

Additional Information

Prototype ID

AB4C5D10E30_0_spg2

Decomposition

Ca2FeWO6 Ca2CoWO6

Computed at

2024-07-30 03:45:44.365036

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: agm011107429).

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 agm011107429
data_agm011107429
_cell_length_a     7.85348
_cell_length_b     9.68946
_cell_length_c     9.67964
_cell_angle_alpha  81.10578
_cell_angle_beta   113.55542
_cell_angle_gamma  113.48785
_cell_volume       619.25114
_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
  Ca1 Ca 0.67433 0.20232 0.60009 1.00000
  Ca2 Ca 0.17311 0.22741 0.60727 1.00000
  Ca3 Ca 0.26339 0.00102 0.99655 1.00000
  Ca4 Ca 0.73661 0.99898 0.00345 1.00000
  Ca5 Ca 0.82689 0.77259 0.39273 1.00000
  Ca6 Ca 0.32567 0.79768 0.39991 1.00000
  Ca7 Ca 0.49313 0.61047 0.80482 1.00000
  Ca8 Ca 0.98802 0.62009 0.81941 1.00000
  Ca9 Ca 0.01198 0.37991 0.18059 1.00000
  Ca10 Ca 0.50687 0.38953 0.19518 1.00000
  Fe1 Fe 0.59871 0.29924 0.89713 1.00000
  Fe2 Fe 0.19664 0.10179 0.30308 1.00000
  Fe3 Fe 0.80336 0.89821 0.69692 1.00000
  Fe4 Fe 0.40129 0.70076 0.10287 1.00000
  Co1 Co 0.00000 0.50000 0.50000 1.00000
  W1 W 0.09673 0.30194 0.89555 1.00000
  W2 W 0.70339 0.09846 0.30319 1.00000
  W3 W 0.29661 0.90154 0.69681 1.00000
  W4 W 0.90327 0.69806 0.10445 1.00000
  W5 W 0.50000 0.50000 0.50000 1.00000
  O1 O 0.85388 0.25268 0.93307 1.00000
  O2 O 0.18637 0.17843 0.06879 1.00000
  O3 O 0.63801 0.23883 0.13782 1.00000
  O4 O 0.47141 0.08284 0.34704 1.00000
  O5 O 0.87726 0.26851 0.44214 1.00000
  O6 O 0.92387 0.11921 0.24597 1.00000
  O7 O 0.76542 0.96225 0.46412 1.00000
  O8 O 0.96576 0.13179 0.75889 1.00000
  O9 O 0.23458 0.03775 0.53588 1.00000
  O10 O 0.07613 0.88079 0.75403 1.00000
  O11 O 0.45716 0.06846 0.84244 1.00000
  O12 O 0.52859 0.91716 0.65296 1.00000
  O13 O 0.36199 0.76117 0.86218 1.00000
  O14 O 0.54284 0.93154 0.15756 1.00000
  O15 O 0.81363 0.82157 0.93121 1.00000
  O16 O 0.65356 0.64934 0.13555 1.00000
  O17 O 0.03424 0.86821 0.24111 1.00000
  O18 O 0.14612 0.74732 0.06693 1.00000
  O19 O 0.99413 0.57657 0.27758 1.00000
  O20 O 0.12274 0.73149 0.55786 1.00000
  O21 O 0.46270 0.65103 0.34367 1.00000
  O22 O 0.28815 0.50500 0.55536 1.00000
  O23 O 0.69060 0.66033 0.64705 1.00000
  O24 O 0.71185 0.49500 0.44464 1.00000
  O25 O 0.53730 0.34897 0.65633 1.00000
  O26 O 0.77955 0.52487 0.96806 1.00000
  O27 O 0.00587 0.42343 0.72242 1.00000
  O28 O 0.22045 0.47513 0.03194 1.00000
  O29 O 0.34644 0.35066 0.86445 1.00000
  O30 O 0.30940 0.33967 0.35295 1.00000

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