Fe2WC10(SeO5)2

Alexandria ALEX

Alex-ID: agm006227410 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Fe2WC10(SeO5)2

Alex-ID

agm006227410

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

993.22

Å³

Cell a

7.2321

Cell b

9.8223

Cell c

14.2220

α angle

82.97

β angle

82.85

γ angle

85.88

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Fe2WC10(SeO5)2

4.00 · 8.0%

2.00 · 4.0%

20.00 · 40.0%

4.00 · 8.0%

20.00 · 40.0%

Energy & Stability

Energy above hull

0.6257

eV/atom

Formation energy

-0.6135

eV/atom

Corrected total energy

-388.0364

Raw total energy

-354.3566

Electronic Structure

Indirect band gap

1.8217

Direct band gap

1.8217

DOS at Fermi level

0.0000

Total magnetisation

0.1824

μB

Additional Information

Prototype ID

AB2C2D10E10_0_spg2

Decomposition

CO2 FeCO3 WSe2 C

Computed at

2024-04-06 15:49:24.908099

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: agm006227410).

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 agm006227410
data_agm006227410
_cell_length_a     7.23208
_cell_length_b     9.82235
_cell_length_c     14.22201
_cell_angle_alpha  82.96674
_cell_angle_beta   82.84700
_cell_angle_gamma  85.87879
_cell_volume       993.22288
_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
  Fe1 Fe 0.28835 0.01303 0.27052 1.00000
  Fe2 Fe 0.34933 0.32437 0.36589 1.00000
  Fe3 Fe 0.71165 0.98697 0.72948 1.00000
  Fe4 Fe 0.65067 0.67563 0.63411 1.00000
  W1 W 0.60784 0.72530 0.83024 1.00000
  W2 W 0.39216 0.27470 0.16976 1.00000
  C1 C 0.62566 0.38361 0.13136 1.00000
  C2 C 0.44197 0.59002 0.62574 1.00000
  C3 C 0.55700 0.14954 0.08200 1.00000
  C4 C 0.44300 0.85046 0.91800 1.00000
  C5 C 0.89822 0.03338 0.79158 1.00000
  C6 C 0.20109 0.47918 0.37375 1.00000
  C7 C 0.71834 0.52454 0.84654 1.00000
  C8 C 0.55803 0.40998 0.37426 1.00000
  C9 C 0.28166 0.47546 0.15346 1.00000
  C10 C 0.77410 0.73475 0.93597 1.00000
  C11 C 0.37434 0.61639 0.86864 1.00000
  C12 C 0.54702 0.11695 0.77549 1.00000
  C13 C 0.79891 0.52082 0.62625 1.00000
  C14 C 0.30401 0.24789 0.48520 1.00000
  C15 C 0.77400 0.07376 0.61463 1.00000
  C16 C 0.69599 0.75211 0.51480 1.00000
  C17 C 0.45298 0.88305 0.22451 1.00000
  C18 C 0.10178 0.96662 0.20842 1.00000
  C19 C 0.22590 0.26525 0.06403 1.00000
  C20 C 0.22600 0.92624 0.38537 1.00000
  Se1 Se 0.10799 0.22114 0.30073 1.00000
  Se2 Se 0.45877 0.86822 0.68716 1.00000
  Se3 Se 0.54123 0.13178 0.31284 1.00000
  Se4 Se 0.89201 0.77886 0.69927 1.00000
  O1 O 0.22553 0.58890 0.13913 1.00000
  O2 O 0.65240 0.08691 0.02895 1.00000
  O3 O 0.30758 0.53605 0.61951 1.00000
  O4 O 0.89385 0.42147 0.62047 1.00000
  O5 O 0.24165 0.55393 0.88825 1.00000
  O6 O 0.10615 0.57853 0.37953 1.00000
  O7 O 0.01994 0.06023 0.83013 1.00000
  O8 O 0.55696 0.79769 0.19702 1.00000
  O9 O 0.98006 0.93977 0.16987 1.00000
  O10 O 0.72362 0.80367 0.43699 1.00000
  O11 O 0.34760 0.91309 0.97105 1.00000
  O12 O 0.87053 0.74436 0.99385 1.00000
  O13 O 0.27638 0.19633 0.56301 1.00000
  O14 O 0.18751 0.87143 0.46152 1.00000
  O15 O 0.44304 0.20231 0.80298 1.00000
  O16 O 0.81249 0.12857 0.53848 1.00000
  O17 O 0.12947 0.25564 0.00615 1.00000
  O18 O 0.75835 0.44607 0.11175 1.00000
  O19 O 0.69242 0.46395 0.38049 1.00000
  O20 O 0.77447 0.41110 0.86087 1.00000

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