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Na2SrPaBr8

Alexandria ALEX

Alex-ID: agm004908445 · Space group: P2/m (#10)

Basic Information

Formula
Na2SrPaBr8
Alex-ID
agm004908445
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
448.63
ų
Cell a
7.1557
Å
Cell b
6.9354
Å
Cell c
9.0559
Å
α angle
89.99
°
β angle
90.01
°
γ angle
93.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2SrPaBr8
Na
2.00 · 16.7%
Sr
1.00 · 8.3%
Pa
1.00 · 8.3%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0392
eV/atom
Formation energy
-1.6346
eV/atom
Corrected total energy
-46.8244
eV
Raw total energy
-46.8244
eV

Electronic Structure

Indirect band gap
0.4583
eV
Direct band gap
0.4583
eV
DOS at Fermi level
0.6826
Total magnetisation
1.0061
μB

Additional Information

Prototype ID

ABC2D8_356_spg65

Decomposition

Na2PaBr6 SrBr2

Computed at

2023-01-01 22:23:03.646173

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: agm004908445).

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 agm004908445
data_agm004908445
_cell_length_a     7.15566
_cell_length_b     6.93539
_cell_length_c     9.05587
_cell_angle_alpha  89.98958
_cell_angle_beta   90.01035
_cell_angle_gamma  93.39548
_cell_volume       448.62952
_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 0.50002 0.50005 0.73605 1.00000
  Na2 Na 0.49998 0.49995 0.26395 1.00000
  Sr1 Sr 0.00000 0.00000 0.50000 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.16476 0.78516 0.22601 1.00000
  Br2 Br 0.68876 0.73384 0.00002 1.00000
  Br3 Br 0.83527 0.21492 0.22606 1.00000
  Br4 Br 0.83524 0.21484 0.77399 1.00000
  Br5 Br 0.31124 0.26616 0.99998 1.00000
  Br6 Br 0.16473 0.78508 0.77394 1.00000
  Br7 Br 0.67159 0.72204 0.49997 1.00000
  Br8 Br 0.32841 0.27796 0.50003 1.00000
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