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Na(ScBr2)4

Alexandria ALEX

Alex-ID: agm097316698 · Space group: Cm (#8)

Basic Information

Formula
Na(ScBr2)4
Alex-ID
agm097316698
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
370.86
ų
Cell a
7.6565
Å
Cell b
7.3657
Å
Cell c
7.5371
Å
α angle
60.75
°
β angle
89.78
°
γ angle
89.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(ScBr2)4
Na
1.00 · 7.7%
Sc
4.00 · 30.8%
Br
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0772
eV/atom
Formation energy
-1.4272
eV/atom
Corrected total energy
-58.5813
eV
Raw total energy
-58.5813
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0098
eV
DOS at Fermi level
4.7048
Total magnetisation
2.9666
μB

Additional Information

Prototype ID

AB4C8_540_spg12

Decomposition

Na3ScBr6 Sc2Br3 ScBr3

Computed at

2025-06-17 01:03:36

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: agm097316698).

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 agm097316698
data_agm097316698
_cell_length_a     7.65654
_cell_length_b     7.36568
_cell_length_c     7.53713
_cell_angle_alpha  60.74888
_cell_angle_beta   89.78127
_cell_angle_gamma  89.94717
_cell_volume       370.85707
_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 0.50906 0.97806 0.04347 1.00000
  Sc1 Sc 0.00362 0.02495 0.94991 1.00000
  Sc2 Sc 0.00251 0.52443 0.95112 1.00000
  Sc3 Sc 0.99636 0.47782 0.54309 1.00000
  Sc4 Sc 0.99634 0.97926 0.54313 1.00000
  Br1 Br 0.25510 0.83331 0.83059 1.00000
  Br2 Br 0.25499 0.33544 0.83069 1.00000
  Br3 Br 0.19381 0.33703 0.32568 1.00000
  Br4 Br 0.20008 0.83663 0.32644 1.00000
  Br5 Br 0.74443 0.16921 0.66240 1.00000
  Br6 Br 0.74913 0.66995 0.66086 1.00000
  Br7 Br 0.79727 0.66670 0.16632 1.00000
  Br8 Br 0.79728 0.16721 0.16629 1.00000
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