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NaMg2ScBr8

Alexandria ALEX

Alex-ID: agm004908342 · Space group: P2/m (#10)

Basic Information

Formula
NaMg2ScBr8
Alex-ID
agm004908342
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
344.73
ų
Cell a
6.6393
Å
Cell b
6.3902
Å
Cell c
8.1254
Å
α angle
90.00
°
β angle
90.00
°
γ angle
89.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaMg2ScBr8
Na
1.00 · 8.3%
Mg
2.00 · 16.7%
Sc
1.00 · 8.3%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0763
eV/atom
Formation energy
-1.5005
eV/atom
Corrected total energy
-42.2283
eV
Raw total energy
-42.2283
eV

Electronic Structure

Indirect band gap
2.6986
eV
Direct band gap
2.7181
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_356_spg65

Decomposition

Na3ScBr6 MgBr2 ScBr3

Computed at

2023-01-01 22:23:06.802183

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: agm004908342).

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 agm004908342
data_agm004908342
_cell_length_a     6.63931
_cell_length_b     6.39018
_cell_length_c     8.12537
_cell_angle_alpha  90.00019
_cell_angle_beta   90.00191
_cell_angle_gamma  89.74020
_cell_volume       344.72635
_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 0.50000 1.00000
  Mg1 Mg 0.50000 0.50000 0.74222 1.00000
  Mg2 Mg 0.50000 0.50000 0.25778 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.17643 0.77193 0.22947 1.00000
  Br2 Br 0.67424 0.72433 0.00000 1.00000
  Br3 Br 0.82358 0.22808 0.22948 1.00000
  Br4 Br 0.82357 0.22807 0.77053 1.00000
  Br5 Br 0.32576 0.27567 1.00000 1.00000
  Br6 Br 0.17642 0.77192 0.77052 1.00000
  Br7 Br 0.66174 0.71414 0.50000 1.00000
  Br8 Br 0.33826 0.28586 0.50000 1.00000
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