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Ca3PrFe2(WO6)2

Alexandria ALEX

Alex-ID: agm010769076 · Space group: P1 (#1)

Basic Information

Formula
Ca3PrFe2(WO6)2
Alex-ID
agm010769076
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
252.63
ų
Cell a
5.5586
Å
Cell b
5.7343
Å
Cell c
7.9263
Å
α angle
90.38
°
β angle
90.56
°
γ angle
90.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3PrFe2(WO6)2
Ca
3.00 · 15.0%
Pr
1.00 · 5.0%
Fe
2.00 · 10.0%
W
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0026
eV/atom
Formation energy
-2.7484
eV/atom
Corrected total energy
-168.0888
eV
Raw total energy
-145.4933
eV

Electronic Structure

Indirect band gap
2.3418
eV
Direct band gap
2.3588
eV
DOS at Fermi level
0.0000
Total magnetisation
8.9572
μB

Additional Information

Prototype ID

AB2C2D3E12_32_spg1

Decomposition

Pr2WO6 Ca2FeWO6 Pr3WO7 FeO W

Computed at

2024-07-22 18:30:13.048187

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: agm010769076).

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 agm010769076
data_agm010769076
_cell_length_a     5.55861
_cell_length_b     5.73431
_cell_length_c     7.92626
_cell_angle_alpha  90.37949
_cell_angle_beta   90.55746
_cell_angle_gamma  90.35666
_cell_volume       252.62545
_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 0.01358 0.94138 0.74868 1.00000
  Ca2 Ca 0.49071 0.44890 0.75609 1.00000
  Ca3 Ca 0.98400 0.05785 0.25113 1.00000
  Pr1 Pr 0.51270 0.55591 0.24560 1.00000
  Fe1 Fe 0.99995 0.49971 0.50378 1.00000
  Fe2 Fe 0.49909 0.00157 0.99684 1.00000
  W1 W 0.00156 0.49759 0.99562 1.00000
  W2 W 0.49850 0.00244 0.50424 1.00000
  O1 O 0.78088 0.81320 0.44369 1.00000
  O2 O 0.30312 0.69546 0.95473 1.00000
  O3 O 0.21500 0.18409 0.55284 1.00000
  O4 O 0.70001 0.30028 0.04710 1.00000
  O5 O 0.32665 0.71182 0.55116 1.00000
  O6 O 0.81581 0.77588 0.05839 1.00000
  O7 O 0.68183 0.28376 0.44551 1.00000
  O8 O 0.17978 0.21723 0.94427 1.00000
  O9 O 0.89937 0.54276 0.75158 1.00000
  O10 O 0.39477 0.97124 0.26497 1.00000
  O11 O 0.09622 0.46226 0.24887 1.00000
  O12 O 0.60647 0.03668 0.73490 1.00000
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