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Na3PmBr6

Alexandria ALEX

Alex-ID: agm005961149 · Space group: R3 (#146)

Basic Information

Formula
Na3PmBr6
Alex-ID
agm005961149
Elements
3
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
329.00
ų
Cell a
7.4949
Å
Cell b
7.4949
Å
Cell c
8.0287
Å
α angle
62.18
°
β angle
62.18
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3PmBr6
Na
3.00 · 30.0%
Pm
1.00 · 10.0%
Br
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0029
eV/atom
Formation energy
-1.6863
eV/atom
Corrected total energy
-35.6075
eV
Raw total energy
-35.6075
eV

Electronic Structure

Indirect band gap
4.3348
eV
Direct band gap
4.3951
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_57_spg146

Decomposition

PmBr3 NaBr

Computed at

2023-09-17 22:35:02

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: agm005961149).

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 agm005961149
data_agm005961149
_cell_length_a     7.49490
_cell_length_b     7.49490
_cell_length_c     8.02875
_cell_angle_alpha  62.17621
_cell_angle_beta   62.17621
_cell_angle_gamma  60.00000
_cell_volume       328.99720
_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 0.35020 0.35020 0.94941 1.00000
  Na2 Na 0.64725 0.64725 0.05824 1.00000
  Na3 Na 0.15262 0.15262 0.54213 1.00000
  Pm1 Pm 0.84322 0.84322 0.47033 1.00000
  Br1 Br 0.94656 0.57403 0.25011 1.00000
  Br2 Br 0.22930 0.94656 0.25011 1.00000
  Br3 Br 0.57403 0.22930 0.25011 1.00000
  Br4 Br 0.05301 0.45216 0.74319 1.00000
  Br5 Br 0.75164 0.05301 0.74319 1.00000
  Br6 Br 0.45216 0.75164 0.74319 1.00000
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