BaHo(WO4)2

Alexandria ALEX

Alex-ID: agm077686810 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

BaHo(WO4)2

Alex-ID

agm077686810

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

667.65

Å³

Cell a

7.5336

Cell b

8.3510

Cell c

10.6343

α angle

92.59

β angle

91.16

γ angle

92.30

Composition

Element Composition (atomic fraction)

Composition Info

Formula

BaHo(WO4)2

4.00 · 8.3%

8.00 · 16.7%

32.00 · 66.7%

Energy & Stability

Energy above hull

0.0158

eV/atom

Formation energy

-2.8528

eV/atom

Corrected total energy

-425.2261

Raw total energy

-367.9448

Electronic Structure

Indirect band gap

2.1568

Direct band gap

2.1833

DOS at Fermi level

0.0000

Total magnetisation

4.0000

μB

Additional Information

Prototype ID

ABC2D8_2311_spg2

Decomposition

Ho2WO6 BaWO4 WO2

Computed at

2025-01-12 22:43:30

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: agm077686810).

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 agm077686810
data_agm077686810
_cell_length_a     7.53362
_cell_length_b     8.35098
_cell_length_c     10.63430
_cell_angle_alpha  92.59220
_cell_angle_beta   91.15691
_cell_angle_gamma  92.29693
_cell_volume       667.65292
_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
  Ba1 Ba 0.74648 0.99759 0.78997 1.00000
  Ba2 Ba 0.25352 0.00241 0.21003 1.00000
  Ba3 Ba 0.24634 0.49732 0.29014 1.00000
  Ba4 Ba 0.75366 0.50268 0.70986 1.00000
  Ho1 Ho 0.24237 0.97549 0.77220 1.00000
  Ho2 Ho 0.75763 0.02451 0.22780 1.00000
  Ho3 Ho 0.74265 0.47558 0.27235 1.00000
  Ho4 Ho 0.25735 0.52442 0.72765 1.00000
  W1 W 0.00921 0.30054 0.98956 1.00000
  W2 W 0.99079 0.69946 0.01044 1.00000
  W3 W 0.49085 0.69729 0.99602 1.00000
  W4 W 0.50915 0.30271 0.00398 1.00000
  W5 W 0.50925 0.80054 0.48971 1.00000
  W6 W 0.49075 0.19946 0.51029 1.00000
  W7 W 0.99084 0.19725 0.49585 1.00000
  W8 W 0.00916 0.80275 0.50415 1.00000
  O1 O 0.04854 0.01530 0.61387 1.00000
  O2 O 0.95146 0.98470 0.38613 1.00000
  O3 O 0.44992 0.98777 0.61213 1.00000
  O4 O 0.55008 0.01223 0.38787 1.00000
  O5 O 0.54869 0.51548 0.11386 1.00000
  O6 O 0.45131 0.48452 0.88614 1.00000
  O7 O 0.95001 0.48766 0.11209 1.00000
  O8 O 0.04999 0.51234 0.88791 1.00000
  O9 O 0.44309 0.12710 0.89589 1.00000
  O10 O 0.55691 0.87290 0.10411 1.00000
  O11 O 0.05393 0.86630 0.90996 1.00000
  O12 O 0.94607 0.13370 0.09004 1.00000
  O13 O 0.94307 0.62679 0.39650 1.00000
  O14 O 0.05693 0.37321 0.60350 1.00000
  O15 O 0.55361 0.36612 0.40953 1.00000
  O16 O 0.44639 0.63388 0.59047 1.00000
  O17 O 0.74124 0.19760 0.57327 1.00000
  O18 O 0.25876 0.80240 0.42673 1.00000
  O19 O 0.74721 0.80641 0.56747 1.00000
  O20 O 0.25279 0.19359 0.43253 1.00000
  O21 O 0.24136 0.69749 0.07339 1.00000
  O22 O 0.75864 0.30251 0.92661 1.00000
  O23 O 0.24724 0.30622 0.06718 1.00000
  O24 O 0.75276 0.69378 0.93282 1.00000
  O25 O 0.07671 0.18963 0.84629 1.00000
  O26 O 0.92329 0.81037 0.15371 1.00000
  O27 O 0.40985 0.77881 0.83666 1.00000
  O28 O 0.59015 0.22119 0.16334 1.00000
  O29 O 0.57684 0.68942 0.34662 1.00000
  O30 O 0.42316 0.31058 0.65338 1.00000
  O31 O 0.90976 0.27881 0.33605 1.00000
  O32 O 0.09024 0.72119 0.66395 1.00000

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