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PrMg(WO3)2

Alexandria ALEX

Alex-ID: agm005280153 · Space group: Pc (#7)

Alexandria Database API

Basic Information

Formula
PrMg(WO3)2
Alex-ID
agm005280153
Elements
4
Sites
20
Space group
Pc (#7)
Crystal system
monoclinic
Volume
255.83
ų
Cell a
5.6990
Å
Cell b
5.5553
Å
Cell c
9.7745
Å
α angle
55.76
°
β angle
90.00
°
γ angle
90.00
°

Composition

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

Energy & Stability

Energy above hull
0.1771
eV/atom
Formation energy
-2.4813
eV/atom
Corrected total energy
-173.6935
eV
Raw total energy
-147.8620
eV

Electronic Structure

Indirect band gap
2.0562
eV
Direct band gap
2.2192
eV
DOS at Fermi level
0.0000
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

ABC2D6_6_spg14

Decomposition

Pr2WO6 Mg3WO6 W WO2

Computed at

2023-05-08 12:21:15.406961

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: agm005280153).

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 agm005280153
data_agm005280153
_cell_length_a     5.69901
_cell_length_b     5.55527
_cell_length_c     9.77454
_cell_angle_alpha  55.76303
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       255.83378
_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 0.70022 0.24487 0.74967 1.00000
  Pr2 Pr 0.29978 0.24487 0.24967 1.00000
  Mg1 Mg 0.20891 0.78008 0.71900 1.00000
  Mg2 Mg 0.79109 0.78008 0.21900 1.00000
  W1 W 0.23412 0.00105 0.99914 1.00000
  W2 W 0.25936 0.49916 0.50014 1.00000
  W3 W 0.76588 0.00105 0.49914 1.00000
  W4 W 0.74064 0.49916 0.00014 1.00000
  O1 O 0.16688 0.64309 0.24958 1.00000
  O2 O 0.91854 0.86878 0.96312 1.00000
  O3 O 0.96978 0.20340 0.58100 1.00000
  O4 O 0.45579 0.11076 0.56045 1.00000
  O5 O 0.40981 0.76404 0.92339 1.00000
  O6 O 0.69880 0.38478 0.25446 1.00000
  O7 O 0.83312 0.64309 0.74958 1.00000
  O8 O 0.03022 0.20340 0.08100 1.00000
  O9 O 0.08146 0.86878 0.46312 1.00000
  O10 O 0.54421 0.11076 0.06045 1.00000
  O11 O 0.59019 0.76404 0.42339 1.00000
  O12 O 0.30120 0.38478 0.75446 1.00000
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