Rb2Pr2Mg(WO4)4

Alexandria ALEX

Alex-ID: agm005237798 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Rb2Pr2Mg(WO4)4

Alex-ID

agm005237798

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

366.88

Å³

Cell a

7.5918

Cell b

7.6141

Cell c

8.2946

α angle

87.35

β angle

116.98

γ angle

118.42

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Rb2Pr2Mg(WO4)4

2.00 · 8.0%

1.00 · 4.0%

4.00 · 16.0%

16.00 · 64.0%

Energy & Stability

Energy above hull

0.0731

eV/atom

Formation energy

-2.5754

eV/atom

Corrected total energy

-208.6272

Raw total energy

-179.9865

Electronic Structure

Indirect band gap

2.4256

Direct band gap

2.4311

DOS at Fermi level

0.0000

Total magnetisation

2.0000

μB

Additional Information

Prototype ID

AB2C2D4E16_13_spg1

Decomposition

RbPr(WO4)2 Pr3WO7 Rb2WO4 MgO W

Computed at

2023-05-10 10:54:19.319199

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: agm005237798).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005237798
data_agm005237798
_cell_length_a     7.59179
_cell_length_b     7.61406
_cell_length_c     8.29459
_cell_angle_alpha  87.35227
_cell_angle_beta   116.97548
_cell_angle_gamma  118.42112
_cell_volume       366.88341
_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
  Rb1 Rb 0.82129 0.25805 0.87694 1.00000
  Rb2 Rb 0.21222 0.76316 0.13156 1.00000
  Pr1 Pr 0.73927 0.74726 0.19949 1.00000
  Pr2 Pr 0.27529 0.25180 0.80202 1.00000
  Mg1 Mg 0.38795 0.00548 0.51435 1.00000
  W1 W 0.69431 0.70588 0.67254 1.00000
  W2 W 0.31031 0.30956 0.31947 1.00000
  W3 W 0.80727 0.30071 0.32082 1.00000
  W4 W 0.18856 0.68174 0.68638 1.00000
  O1 O 0.92737 0.63448 0.72943 1.00000
  O2 O 0.05775 0.36985 0.27079 1.00000
  O3 O 0.55913 0.22136 0.39478 1.00000
  O4 O 0.44161 0.77238 0.60637 1.00000
  O5 O 0.64198 0.36250 0.10026 1.00000
  O6 O 0.35549 0.63435 0.91285 1.00000
  O7 O 0.89177 0.97500 0.69132 1.00000
  O8 O 0.12078 0.01781 0.32206 1.00000
  O9 O 0.55892 0.62236 0.39280 1.00000
  O10 O 0.44641 0.38877 0.60261 1.00000
  O11 O 0.96925 0.62359 0.41496 1.00000
  O12 O 0.02273 0.35921 0.58937 1.00000
  O13 O 0.74636 0.70737 0.91358 1.00000
  O14 O 0.23489 0.27784 0.07393 1.00000
  O15 O 0.68946 0.02683 0.24556 1.00000
  O16 O 0.31632 0.98267 0.72410 1.00000

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