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CaPr(WO3)2

Alexandria ALEX

Alex-ID: agm005282304 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula
CaPr(WO3)2
Alex-ID
agm005282304
Elements
4
Sites
20
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
268.24
ų
Cell a
5.6263
Å
Cell b
5.9163
Å
Cell c
8.0590
Å
α angle
89.26
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPr(WO3)2
Ca
2.00 · 10.0%
Pr
2.00 · 10.0%
W
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1465
eV/atom
Formation energy
-2.6203
eV/atom
Corrected total energy
-177.2882
eV
Raw total energy
-151.4567
eV

Electronic Structure

Indirect band gap
1.3579
eV
Direct band gap
1.4092
eV
DOS at Fermi level
-0.0001
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

ABC2D6_6_spg14

Decomposition

CaWO4 Pr2WO6 Ca3WO6 W

Computed at

2023-05-08 10:25:52.405772

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: agm005282304).

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 agm005282304
data_agm005282304
_cell_length_a     5.62634
_cell_length_b     5.91635
_cell_length_c     8.05901
_cell_angle_alpha  89.26081
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       268.24097
_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 0.48418 0.19442 0.25993 1.00000
  Ca2 Ca 0.98418 0.80558 0.74007 1.00000
  Pr1 Pr 0.02000 0.69038 0.26046 1.00000
  Pr2 Pr 0.52000 0.30962 0.73954 1.00000
  W1 W 0.00108 0.24765 0.49967 1.00000
  W2 W 0.99982 0.24755 0.00044 1.00000
  W3 W 0.49982 0.75245 0.99956 1.00000
  W4 W 0.50108 0.75235 0.50033 1.00000
  O1 O 0.10826 0.21018 0.75913 1.00000
  O2 O 0.18493 0.94071 0.44664 1.00000
  O3 O 0.19451 0.95694 0.06003 1.00000
  O4 O 0.30169 0.46026 0.06093 1.00000
  O5 O 0.31530 0.44281 0.44439 1.00000
  O6 O 0.39040 0.71373 0.75926 1.00000
  O7 O 0.60826 0.78982 0.24087 1.00000
  O8 O 0.68493 0.05929 0.55336 1.00000
  O9 O 0.69451 0.04306 0.93997 1.00000
  O10 O 0.81530 0.55719 0.55561 1.00000
  O11 O 0.80169 0.53974 0.93907 1.00000
  O12 O 0.89040 0.28627 0.24074 1.00000
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