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Na2Sc3Se4(BrO4)3

Alexandria ALEX

Alex-ID: agm010146891 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Na2Sc3Se4(BrO4)3
Alex-ID
agm010146891
Elements
5
Sites
48
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
764.64
ų
Cell a
12.2734
Å
Cell b
12.2734
Å
Cell c
15.9307
Å
α angle
49.12
°
β angle
130.88
°
γ angle
154.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Sc3Se4(BrO4)3
Na
4.00 · 8.3%
Sc
6.00 · 12.5%
Se
8.00 · 16.7%
Br
6.00 · 12.5%
O
24.00 · 50.0%

Energy & Stability

Energy above hull
0.0251
eV/atom
Formation energy
-2.0955
eV/atom
Corrected total energy
-300.8062
eV
Raw total energy
-283.9513
eV

Electronic Structure

Indirect band gap
2.5603
eV
Direct band gap
2.5995
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3D4E12_1_spg15

Decomposition

Sc2(SeO3)3 SeBr4 NaBr Sc2O3

Computed at

2025-04-01 15:15:37.144185

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: agm010146891).

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 agm010146891
data_agm010146891
_cell_length_a     12.27336
_cell_length_b     12.27336
_cell_length_c     15.93066
_cell_angle_alpha  49.11500
_cell_angle_beta   130.88500
_cell_angle_gamma  154.54758
_cell_volume       764.64483
_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 0.44495 0.09365 0.26300 1.00000
  Na2 Na 0.09365 0.44495 0.23700 1.00000
  Na3 Na 0.55505 0.90635 0.73700 1.00000
  Na4 Na 0.90635 0.55505 0.76300 1.00000
  Sc1 Sc 0.28174 0.28174 0.25000 1.00000
  Sc2 Sc 0.71826 0.71826 0.75000 1.00000
  Sc3 Sc 0.23009 0.21211 0.91898 1.00000
  Sc4 Sc 0.21211 0.23009 0.58102 1.00000
  Sc5 Sc 0.76991 0.78789 0.08102 1.00000
  Sc6 Sc 0.78789 0.76991 0.41898 1.00000
  Se1 Se 0.96708 0.72621 0.34663 1.00000
  Se2 Se 0.72621 0.96708 0.15337 1.00000
  Se3 Se 0.03292 0.27379 0.65337 1.00000
  Se4 Se 0.27379 0.03292 0.84663 1.00000
  Se5 Se 0.44958 0.21786 0.55218 1.00000
  Se6 Se 0.21786 0.44958 0.94782 1.00000
  Se7 Se 0.55042 0.78214 0.44782 1.00000
  Se8 Se 0.78214 0.55042 0.05218 1.00000
  Br1 Br 0.50000 0.00000 0.50000 1.00000
  Br2 Br 0.00000 0.50000 0.00000 1.00000
  Br3 Br 0.47332 0.99845 0.81824 1.00000
  Br4 Br 0.99845 0.47332 0.68176 1.00000
  Br5 Br 0.52668 0.00155 0.18176 1.00000
  Br6 Br 0.00155 0.52668 0.31824 1.00000
  O1 O 0.67017 0.54115 0.24950 1.00000
  O2 O 0.54115 0.67017 0.25050 1.00000
  O3 O 0.32983 0.45885 0.75050 1.00000
  O4 O 0.45885 0.32983 0.74950 1.00000
  O5 O 0.11135 0.97603 0.88086 1.00000
  O6 O 0.97603 0.11135 0.61914 1.00000
  O7 O 0.88865 0.02397 0.11914 1.00000
  O8 O 0.02397 0.88865 0.38086 1.00000
  O9 O 0.14564 0.98984 0.23831 1.00000
  O10 O 0.98984 0.14564 0.26169 1.00000
  O11 O 0.85436 0.01016 0.76169 1.00000
  O12 O 0.01016 0.85436 0.73831 1.00000
  O13 O 0.16262 0.04782 0.53607 1.00000
  O14 O 0.04782 0.16262 0.96393 1.00000
  O15 O 0.83738 0.95218 0.46393 1.00000
  O16 O 0.95218 0.83738 0.03607 1.00000
  O17 O 0.50512 0.38490 0.41208 1.00000
  O18 O 0.38490 0.50512 0.08792 1.00000
  O19 O 0.49488 0.61510 0.58792 1.00000
  O20 O 0.61510 0.49488 0.91208 1.00000
  O21 O 0.50977 0.34511 0.08103 1.00000
  O22 O 0.34511 0.50977 0.41897 1.00000
  O23 O 0.49023 0.65489 0.91897 1.00000
  O24 O 0.65489 0.49023 0.58103 1.00000
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