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Ca2PrWO6

Alexandria ALEX

Alex-ID: agm002298671 · Space group: C2/m (#12)

Basic Information

Formula
Ca2PrWO6
Alex-ID
agm002298671
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
145.45
ų
Cell a
5.9976
Å
Cell b
5.8448
Å
Cell c
5.9554
Å
α angle
59.26
°
β angle
59.74
°
γ angle
59.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2PrWO6
Pr
1.00 · 10.0%
Ca
2.00 · 20.0%
O
6.00 · 60.0%
W
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1138
eV/atom
Formation energy
-3.0455
eV/atom
Corrected total energy
-81.9456
eV
Raw total energy
-73.3809
eV

Electronic Structure

Indirect band gap
2.4426
eV
Direct band gap
2.4781
eV
DOS at Fermi level
0.0000
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

ABC2D6_17_spg2

Decomposition

Pr6WO12 Ca3WO6 W

Computed at

2018-10-15 13:08:15

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: agm002298671).

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 agm002298671
data_agm002298671
_cell_length_a     5.99760
_cell_length_b     5.84482
_cell_length_c     5.95539
_cell_angle_alpha  59.25676
_cell_angle_beta   59.73724
_cell_angle_gamma  59.07905
_cell_volume       145.45057
_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
  Pr1 Pr 0.00002 0.50000 0.50000 1.00000
  Ca1 Ca 0.75194 0.28927 0.20765 1.00000
  Ca2 Ca 0.24809 0.71073 0.79235 1.00000
  O1 O 0.81414 0.69285 0.15191 1.00000
  O2 O 0.65972 0.30607 0.84898 1.00000
  O3 O 0.18589 0.30714 0.84809 1.00000
  O4 O 0.34031 0.69393 0.15102 1.00000
  O5 O 0.28302 0.08140 0.35181 1.00000
  O6 O 0.71702 0.91860 0.64819 1.00000
  W1 W 0.50002 1.00000 0.00000 1.00000
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