Y4Mg(WO5)4

Alexandria ALEX

Alex-ID: agm005290824 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Y4Mg(WO5)4

Alex-ID

agm005290824

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

419.27

Å³

Cell a

5.3370

Cell b

6.5152

Cell c

12.7796

α angle

91.40

β angle

90.35

γ angle

109.28

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Y4Mg(WO5)4

4.00 · 13.8%

1.00 · 3.4%

4.00 · 13.8%

20.00 · 69.0%

Energy & Stability

Energy above hull

0.1252

eV/atom

Formation energy

-2.7506

eV/atom

Corrected total energy

-258.1907

Raw total energy

-226.7409

Electronic Structure

Indirect band gap

0.5475

Direct band gap

0.6625

DOS at Fermi level

-0.4978

Total magnetisation

2.0477

μB

Additional Information

Prototype ID

AB4C4D20_6_spg1

Decomposition

MgWO4 MgO8 WO3 Y2WO6

Computed at

2023-05-12 15:21:45.056140

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: agm005290824).

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 agm005290824
data_agm005290824
_cell_length_a     5.33703
_cell_length_b     6.51523
_cell_length_c     12.77959
_cell_angle_alpha  91.39656
_cell_angle_beta   90.35061
_cell_angle_gamma  109.28451
_cell_volume       419.26614
_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
  Y1 Y 0.13920 0.79085 0.44935 1.00000
  Y2 Y 0.82746 0.21508 0.55720 1.00000
  Y3 Y 0.35324 0.71730 0.95099 1.00000
  Y4 Y 0.66252 0.29384 0.06261 1.00000
  Mg1 Mg 0.70573 0.44902 0.80165 1.00000
  W1 W 0.95840 0.85108 0.13800 1.00000
  W2 W 0.04960 0.14841 0.86732 1.00000
  W3 W 0.53051 0.69882 0.63994 1.00000
  W4 W 0.46853 0.35417 0.36172 1.00000
  O1 O 0.07146 0.57016 0.09113 1.00000
  O2 O 0.96366 0.44295 0.91303 1.00000
  O3 O 0.43859 0.95009 0.61798 1.00000
  O4 O 0.51637 0.07557 0.41672 1.00000
  O5 O 0.83986 0.84869 0.56347 1.00000
  O6 O 0.14960 0.17088 0.42888 1.00000
  O7 O 0.64735 0.65920 0.07153 1.00000
  O8 O 0.40038 0.33473 0.90821 1.00000
  O9 O 0.26217 0.98801 0.05737 1.00000
  O10 O 0.74535 0.03197 0.94657 1.00000
  O11 O 0.21429 0.53322 0.57550 1.00000
  O12 O 0.80184 0.46704 0.42695 1.00000
  O13 O 0.01976 0.79296 0.27108 1.00000
  O14 O 0.94782 0.20564 0.73861 1.00000
  O15 O 0.54113 0.70009 0.78640 1.00000
  O16 O 0.48950 0.30710 0.22364 1.00000
  O17 O 0.13364 0.90310 0.84472 1.00000
  O18 O 0.84851 0.08423 0.15674 1.00000
  O19 O 0.37836 0.59855 0.37034 1.00000
  O20 O 0.65771 0.44725 0.64778 1.00000

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