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KNaPr2Br8

Alexandria ALEX

Alex-ID: agm004908486 · Space group: P2/m (#10)

Basic Information

Formula
KNaPr2Br8
Alex-ID
agm004908486
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
474.02
ų
Cell a
7.3568
Å
Cell b
7.1303
Å
Cell c
9.0633
Å
α angle
90.00
°
β angle
90.00
°
γ angle
85.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNaPr2Br8
K
1.00 · 8.3%
Na
1.00 · 8.3%
Pr
2.00 · 16.7%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0464
eV/atom
Formation energy
-1.7813
eV/atom
Corrected total energy
-46.7472
eV
Raw total energy
-46.7472
eV

Electronic Structure

Indirect band gap
3.3709
eV
Direct band gap
3.3709
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_299_spg10

Decomposition

KPr2Br7 NaBr

Computed at

2023-01-01 22:23:08.050187

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: agm004908486).

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 agm004908486
data_agm004908486
_cell_length_a     7.35685
_cell_length_b     7.13025
_cell_length_c     9.06325
_cell_angle_alpha  89.99567
_cell_angle_beta   89.99695
_cell_angle_gamma  85.59407
_cell_volume       474.01879
_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 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.49999 0.50000 0.75396 1.00000
  Pr2 Pr 0.50001 0.50000 0.24604 1.00000
  Br1 Br 0.18203 0.75942 0.23099 1.00000
  Br2 Br 0.65657 0.71335 0.00001 1.00000
  Br3 Br 0.81805 0.24061 0.23100 1.00000
  Br4 Br 0.81797 0.24058 0.76901 1.00000
  Br5 Br 0.34343 0.28665 0.99999 1.00000
  Br6 Br 0.18195 0.75939 0.76900 1.00000
  Br7 Br 0.64655 0.70948 0.50002 1.00000
  Br8 Br 0.35345 0.29052 0.49998 1.00000
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