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NaCaUBr6

Alexandria ALEX

Alex-ID: agm005085293 · Space group: P-31c (#163)

Alexandria Database API

Basic Information

Formula
NaCaUBr6
Alex-ID
agm005085293
Elements
4
Sites
18
Space group
P-31c (#163)
Crystal system
trigonal
Volume
639.94
ų
Cell a
7.4351
Å
Cell b
7.4351
Å
Cell c
13.3671
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCaUBr6
Na
2.00 · 11.1%
Ca
2.00 · 11.1%
U
2.00 · 11.1%
Br
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0203
eV/atom
Formation energy
-1.5827
eV/atom
Corrected total energy
-77.7814
eV
Raw total energy
-77.7814
eV

Electronic Structure

Indirect band gap
0.5805
eV
Direct band gap
0.5815
eV
DOS at Fermi level
-0.4139
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABCD6_10_spg163

Decomposition

UBr3 Na2CaBr4 CaBr2

Computed at

2022-08-09 04:20:14.433894

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: agm005085293).

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 agm005085293
data_agm005085293
_cell_length_a     7.43510
_cell_length_b     7.43510
_cell_length_c     13.36713
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       639.94381
_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 0.00000 0.00000 0.00000 1.00000
  Na2 Na 0.00000 0.00000 0.50000 1.00000
  Ca1 Ca 0.33333 0.66667 0.25000 1.00000
  Ca2 Ca 0.66667 0.33333 0.75000 1.00000
  U1 U 0.66667 0.33333 0.25000 1.00000
  U2 U 0.33333 0.66667 0.75000 1.00000
  Br1 Br 0.65176 0.65183 0.12836 1.00000
  Br2 Br 0.00008 0.34824 0.12836 1.00000
  Br3 Br 0.34824 0.00008 0.62836 1.00000
  Br4 Br 0.99992 0.65176 0.87164 1.00000
  Br5 Br 0.34816 0.34824 0.37164 1.00000
  Br6 Br 0.00008 0.65183 0.37164 1.00000
  Br7 Br 0.65184 0.00008 0.87164 1.00000
  Br8 Br 0.65176 0.99992 0.37164 1.00000
  Br9 Br 0.99992 0.34817 0.62836 1.00000
  Br10 Br 0.34816 0.99992 0.12836 1.00000
  Br11 Br 0.65184 0.65176 0.62836 1.00000
  Br12 Br 0.34824 0.34817 0.87164 1.00000
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