LiHo2Ag2(WO4)4

Alexandria ALEX

Alex-ID: agm005287289 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula

LiHo2Ag2(WO4)4

Alex-ID

agm005287289

Elements

Sites

Space group

C2/m (#12)

Crystal system

monoclinic

Volume

326.01

Å³

Cell a

7.5365

Cell b

7.5365

Cell c

7.3545

α angle

64.53

β angle

64.53

γ angle

92.86

Composition

Element Composition (atomic fraction)

Composition Info

Formula

LiHo2Ag2(WO4)4

1.00 · 4.0%

2.00 · 8.0%

4.00 · 16.0%

16.00 · 64.0%

Energy & Stability

Energy above hull

0.1150

eV/atom

Formation energy

-2.2979

eV/atom

Corrected total energy

-205.3637

Raw total energy

-176.7231

Electronic Structure

Indirect band gap

0.0063

Direct band gap

0.0154

DOS at Fermi level

3.1606

Total magnetisation

1.0000

μB

Additional Information

Prototype ID

AB2C2D4E16_6_spg12

Decomposition

HoAg(WO4)2 LiHo(WO4)2 Ag

Computed at

2023-05-10 06:47:19.436437

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: agm005287289).

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 agm005287289
data_agm005287289
_cell_length_a     7.53647
_cell_length_b     7.53647
_cell_length_c     7.35452
_cell_angle_alpha  64.52717
_cell_angle_beta   64.52717
_cell_angle_gamma  92.86266
_cell_volume       326.00911
_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
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.71258 0.28742 0.00000 1.00000
  Ho2 Ho 0.28742 0.71258 0.00000 1.00000
  Ag1 Ag 0.68941 0.68941 0.46746 1.00000
  Ag2 Ag 0.31059 0.31059 0.53254 1.00000
  W1 W 0.23681 0.23681 0.02359 1.00000
  W2 W 0.76319 0.76319 0.97641 1.00000
  W3 W 0.83929 0.16071 0.50000 1.00000
  W4 W 0.16071 0.83929 0.50000 1.00000
  O1 O 0.36276 0.10276 0.23414 1.00000
  O2 O 0.63724 0.89724 0.76586 1.00000
  O3 O 0.89724 0.63724 0.76586 1.00000
  O4 O 0.10276 0.36276 0.23414 1.00000
  O5 O 0.69617 0.21559 0.34666 1.00000
  O6 O 0.30383 0.78441 0.65334 1.00000
  O7 O 0.78441 0.30383 0.65334 1.00000
  O8 O 0.21559 0.69617 0.34666 1.00000
  O9 O 0.70802 0.95183 0.08885 1.00000
  O10 O 0.29198 0.04817 0.91115 1.00000
  O11 O 0.04817 0.29198 0.91115 1.00000
  O12 O 0.95183 0.70802 0.08885 1.00000
  O13 O 0.98744 0.98744 0.33779 1.00000
  O14 O 0.01256 0.01256 0.66221 1.00000
  O15 O 0.53595 0.53595 0.15317 1.00000
  O16 O 0.46405 0.46405 0.84683 1.00000

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