Ho2MgAg2(WO4)4

Alexandria ALEX

Alex-ID: agm005229219 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula

Ho2MgAg2(WO4)4

Alex-ID

agm005229219

Elements

Sites

Space group

Cm (#8)

Crystal system

monoclinic

Volume

336.64

Å³

Cell a

7.6830

Cell b

7.6830

Cell c

7.5358

α angle

63.63

β angle

63.63

γ angle

94.02

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ho2MgAg2(WO4)4

2.00 · 8.0%

1.00 · 4.0%

2.00 · 8.0%

4.00 · 16.0%

16.00 · 64.0%

Energy & Stability

Energy above hull

0.2149

eV/atom

Formation energy

-2.2864

eV/atom

Corrected total energy

-204.7574

Raw total energy

-176.1168

Electronic Structure

Indirect band gap

1.6094

Direct band gap

1.6846

DOS at Fermi level

0.0000

Total magnetisation

2.0000

μB

Additional Information

Prototype ID

AB2C2D4E16_20_spg8

Decomposition

Ho2WO6 MgWO4 WO3 Ag

Computed at

2023-05-10 09:12:44.558808

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: agm005229219).

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 agm005229219
data_agm005229219
_cell_length_a     7.68305
_cell_length_b     7.68305
_cell_length_c     7.53578
_cell_angle_alpha  63.62528
_cell_angle_beta   63.62528
_cell_angle_gamma  94.01986
_cell_volume       336.63998
_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
  Ho1 Ho 0.73663 0.26821 0.98259 1.00000
  Ho2 Ho 0.26821 0.73663 0.98259 1.00000
  Mg1 Mg 0.27355 0.27355 0.38045 1.00000
  Ag1 Ag 0.72900 0.72900 0.44608 1.00000
  Ag2 Ag 0.44675 0.44675 0.51845 1.00000
  W1 W 0.22406 0.22406 0.01135 1.00000
  W2 W 0.77229 0.77229 0.97264 1.00000
  W3 W 0.82766 0.15157 0.49732 1.00000
  W4 W 0.15157 0.82766 0.49732 1.00000
  O1 O 0.35967 0.10609 0.23326 1.00000
  O2 O 0.63593 0.88386 0.76585 1.00000
  O3 O 0.88386 0.63593 0.76585 1.00000
  O4 O 0.10609 0.35967 0.23326 1.00000
  O5 O 0.69723 0.20551 0.33932 1.00000
  O6 O 0.29053 0.77888 0.64622 1.00000
  O7 O 0.77888 0.29053 0.64622 1.00000
  O8 O 0.20551 0.69723 0.33932 1.00000
  O9 O 0.69368 0.94058 0.09691 1.00000
  O10 O 0.30235 0.05424 0.88339 1.00000
  O11 O 0.05424 0.30235 0.88339 1.00000
  O12 O 0.94058 0.69368 0.09691 1.00000
  O13 O 0.98610 0.98610 0.33807 1.00000
  O14 O 0.01888 0.01888 0.64130 1.00000
  O15 O 0.51994 0.51994 0.17196 1.00000
  O16 O 0.45843 0.45843 0.82447 1.00000

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