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NaUCuBr6

Alexandria ALEX

Alex-ID: agm005102274 · Space group: P4_2nm (#102)

Basic Information

Formula
NaUCuBr6
Alex-ID
agm005102274
Elements
4
Sites
18
Space group
P4_2nm (#102)
Crystal system
tetragonal
Volume
564.72
ų
Cell a
6.7763
Å
Cell b
6.7763
Å
Cell c
12.2984
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaUCuBr6
Na
2.00 · 11.1%
U
2.00 · 11.1%
Cu
2.00 · 11.1%
Br
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1060
eV/atom
Formation energy
-1.0674
eV/atom
Corrected total energy
-72.8225
eV
Raw total energy
-72.8225
eV

Electronic Structure

Indirect band gap
0.1661
eV
Direct band gap
0.2026
eV
DOS at Fermi level
8.8589
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABCD6_13_spg102

Decomposition

NaUBr6 Cu

Computed at

2022-08-09 05:30:41.193601

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: agm005102274).

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 agm005102274
data_agm005102274
_cell_length_a     6.77631
_cell_length_b     6.77631
_cell_length_c     12.29836
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       564.72041
_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
  Na1 Na 0.50000 0.50000 0.50255 1.00000
  Na2 Na 0.00000 0.00000 0.00255 1.00000
  U1 U 0.50000 0.50000 0.16548 1.00000
  U2 U 0.00000 0.00000 0.66548 1.00000
  Cu1 Cu 0.50000 0.50000 0.84679 1.00000
  Cu2 Cu 0.00000 0.00000 0.34679 1.00000
  Br1 Br 0.19080 0.80920 0.49169 1.00000
  Br2 Br 0.80920 0.19080 0.49169 1.00000
  Br3 Br 0.30920 0.30920 0.99169 1.00000
  Br4 Br 0.69080 0.69080 0.99169 1.00000
  Br5 Br 0.20603 0.79397 0.17885 1.00000
  Br6 Br 0.79397 0.20603 0.17885 1.00000
  Br7 Br 0.29397 0.29397 0.67885 1.00000
  Br8 Br 0.70603 0.70603 0.67885 1.00000
  Br9 Br 0.79016 0.20984 0.82205 1.00000
  Br10 Br 0.20984 0.79016 0.82205 1.00000
  Br11 Br 0.70984 0.70984 0.32205 1.00000
  Br12 Br 0.29016 0.29016 0.32205 1.00000
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