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AcWBrO4

Alexandria ALEX

Alex-ID: agm005046752 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
AcWBrO4
Alex-ID
agm005046752
Elements
4
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
311.75
ų
Cell a
6.8238
Å
Cell b
6.8238
Å
Cell c
7.4061
Å
α angle
76.93
°
β angle
76.93
°
γ angle
70.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcWBrO4
Ac
2.00 · 14.3%
W
2.00 · 14.3%
Br
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.6414
eV/atom
Corrected total energy
-114.1138
eV
Raw total energy
-99.7935
eV

Electronic Structure

Indirect band gap
3.0878
eV
Direct band gap
3.2831
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_173_spg12

Decomposition

AcWBrO4

Computed at

2022-07-15 20:18:12.188888

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: agm005046752).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005046752
data_agm005046752
_cell_length_a     6.82381
_cell_length_b     6.82381
_cell_length_c     7.40609
_cell_angle_alpha  76.93030
_cell_angle_beta   76.93030
_cell_angle_gamma  70.15253
_cell_volume       311.74605
_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
  Ac1 Ac 0.23128 0.23128 0.86538 1.00000
  Ac2 Ac 0.76872 0.76872 0.13462 1.00000
  W1 W 0.63472 0.63472 0.73998 1.00000
  W2 W 0.36528 0.36528 0.26002 1.00000
  Br1 Br 0.01866 0.01866 0.24550 1.00000
  Br2 Br 0.98134 0.98134 0.75450 1.00000
  O1 O 0.29989 0.29989 0.51152 1.00000
  O2 O 0.70011 0.70011 0.48848 1.00000
  O3 O 0.12880 0.49117 0.14887 1.00000
  O4 O 0.53302 0.53302 0.20435 1.00000
  O5 O 0.50883 0.87120 0.85113 1.00000
  O6 O 0.49117 0.12880 0.14887 1.00000
  O7 O 0.46698 0.46698 0.79565 1.00000
  O8 O 0.87120 0.50883 0.85113 1.00000
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