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KNa2PmBr6

Alexandria ALEX

Alex-ID: agm054034603 · Space group: R-3 (#148)

Basic Information

Formula
KNa2PmBr6
Alex-ID
agm054034603
Elements
4
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
380.99
ų
Cell a
7.4586
Å
Cell b
7.4638
Å
Cell c
8.9920
Å
α angle
65.69
°
β angle
65.55
°
γ angle
59.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNa2PmBr6
K
1.00 · 10.0%
Na
2.00 · 20.0%
Pm
1.00 · 10.0%
Br
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0005
eV/atom
Formation energy
-1.7388
eV/atom
Corrected total energy
-35.9158
eV
Raw total energy
-35.9158
eV

Electronic Structure

Indirect band gap
4.4269
eV
Direct band gap
4.5122
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

PmBr3 K2PmBr5 NaBr

Computed at

2024-12-22 11:26:42

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: agm054034603).

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 agm054034603
data_agm054034603
_cell_length_a     7.45858
_cell_length_b     7.46380
_cell_length_c     8.99202
_cell_angle_alpha  65.69187
_cell_angle_beta   65.54672
_cell_angle_gamma  59.96763
_cell_volume       380.99068
_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
  K1 K 0.00000 0.00000 0.50000 1.00000
  Na1 Na 0.17672 0.17655 0.97124 1.00000
  Na2 Na 0.82328 0.82345 0.02876 1.00000
  Pm1 Pm 0.50000 0.50000 0.00000 1.00000
  Br1 Br 0.11841 0.76236 0.20473 1.00000
  Br2 Br 0.88159 0.23764 0.79527 1.00000
  Br3 Br 0.58536 0.87973 0.79436 1.00000
  Br4 Br 0.23977 0.58393 0.79447 1.00000
  Br5 Br 0.76023 0.41607 0.20553 1.00000
  Br6 Br 0.41464 0.12027 0.20564 1.00000
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