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Ca2FeWO6

Alexandria ALEX

Alex-ID: agm058973665 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula
Ca2FeWO6
Alex-ID
agm058973665
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
125.55
ų
Cell a
5.6167
Å
Cell b
5.6167
Å
Cell c
5.6167
Å
α angle
60.09
°
β angle
60.09
°
γ angle
60.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2FeWO6
Ca
2.00 · 20.0%
Fe
1.00 · 10.0%
W
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0242
eV/atom
Formation energy
-2.6834
eV/atom
Corrected total energy
-82.0037
eV
Raw total energy
-70.7059
eV

Electronic Structure

Indirect band gap
2.3543
eV
Direct band gap
2.4734
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC2D6_223_spg8

Decomposition

Ca2FeWO6

Computed at

2024-11-13 02:24:13.054056

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: agm058973665).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm058973665
data_agm058973665
_cell_length_a     5.61674
_cell_length_b     5.61674
_cell_length_c     5.61674
_cell_angle_alpha  60.08785
_cell_angle_beta   60.08785
_cell_angle_gamma  60.08785
_cell_volume       125.54587
_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 0.45301 0.45301 0.45301 1.00000
  Ca2 Ca 0.95755 0.95755 0.95755 1.00000
  Fe1 Fe 0.18775 0.18775 0.18775 1.00000
  W1 W 0.68298 0.68298 0.68298 1.00000
  O1 O 0.43707 0.82981 0.00652 1.00000
  O2 O 0.82981 0.00652 0.43707 1.00000
  O3 O 0.00652 0.43707 0.82981 1.00000
  O4 O 0.53654 0.35044 0.89962 1.00000
  O5 O 0.35044 0.89962 0.53654 1.00000
  O6 O 0.89962 0.53654 0.35044 1.00000
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