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Ca2CuWO6

Alexandria ALEX

Alex-ID: agm005506987 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ca2CuWO6
Alex-ID
agm005506987
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
123.60
ų
Cell a
5.4073
Å
Cell b
5.4073
Å
Cell c
5.6933
Å
α angle
61.96
°
β angle
61.96
°
γ angle
90.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2CuWO6
Ca
2.00 · 20.0%
Cu
1.00 · 10.0%
W
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1149
eV/atom
Formation energy
-2.4292
eV/atom
Corrected total energy
-75.1586
eV
Raw total energy
-66.5939
eV

Electronic Structure

Indirect band gap
0.0745
eV
Direct band gap
0.4709
eV
DOS at Fermi level
1.1396
Total magnetisation
0.9701
μB

Additional Information

Prototype ID

ABC2D6_376_spg139

Decomposition

CaWO4 CuO Ca3WO6

Computed at

2023-03-20 12:22:22.537696

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: agm005506987).

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 agm005506987
data_agm005506987
_cell_length_a     5.40730
_cell_length_b     5.40730
_cell_length_c     5.69325
_cell_angle_alpha  61.96413
_cell_angle_beta   61.96413
_cell_angle_gamma  90.85954
_cell_volume       123.59921
_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 0.72836 0.23667 0.51441 1.00000
  Ca2 Ca 0.23667 0.72836 0.51441 1.00000
  Cu1 Cu 0.48149 0.48149 0.01596 1.00000
  W1 W 0.98170 0.98170 0.01589 1.00000
  O1 O 0.23139 0.73027 0.01736 1.00000
  O2 O 0.73027 0.23139 0.01736 1.00000
  O3 O 0.30349 0.30349 0.86751 1.00000
  O4 O 0.12995 0.12995 0.57746 1.00000
  O5 O 0.83357 0.83357 0.45454 1.00000
  O6 O 0.66023 0.66023 0.16343 1.00000
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