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UAg3Br8

Alexandria ALEX

Alex-ID: agm005995853 · Space group: C222 (#21)

Basic Information

Formula
UAg3Br8
Alex-ID
agm005995853
Elements
3
Sites
12
Space group
C222 (#21)
Crystal system
orthorhombic
Volume
418.62
ų
Cell a
6.6291
Å
Cell b
6.6291
Å
Cell c
9.5260
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UAg3Br8
U
1.00 · 8.3%
Ag
3.00 · 25.0%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0392
eV/atom
Formation energy
-0.7566
eV/atom
Corrected total energy
-42.3041
eV
Raw total energy
-42.3041
eV

Electronic Structure

Indirect band gap
0.5379
eV
Direct band gap
0.5395
eV
DOS at Fermi level
0.1249
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

AB3C8_263_spg21

Decomposition

UAgBr6 AgBr

Computed at

2023-09-07 19:05:39.902579

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: agm005995853).

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 agm005995853
data_agm005995853
_cell_length_a     6.62909
_cell_length_b     6.62909
_cell_length_c     9.52602
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.07309
_cell_volume       418.61863
_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
  U1 U 0.50000 0.50000 0.50000 1.00000
  Ag1 Ag 0.00000 0.50000 0.14549 1.00000
  Ag2 Ag 0.50000 0.50000 0.00000 1.00000
  Ag3 Ag 0.50000 0.00000 0.85451 1.00000
  Br1 Br 0.78167 0.21833 0.50000 1.00000
  Br2 Br 0.77225 0.22775 0.00000 1.00000
  Br3 Br 0.70611 0.70698 0.70458 1.00000
  Br4 Br 0.70698 0.70611 0.29542 1.00000
  Br5 Br 0.29302 0.29389 0.29542 1.00000
  Br6 Br 0.29389 0.29302 0.70458 1.00000
  Br7 Br 0.22775 0.77225 0.00000 1.00000
  Br8 Br 0.21833 0.78167 0.50000 1.00000
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