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KPm2CuBr8

Alexandria ALEX

Alex-ID: agm004907673 · Space group: P-1 (#2)

Basic Information

Formula
KPm2CuBr8
Alex-ID
agm004907673
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
500.04
ų
Cell a
7.7074
Å
Cell b
8.7250
Å
Cell c
8.7021
Å
α angle
96.84
°
β angle
87.43
°
γ angle
60.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KPm2CuBr8
K
1.00 · 8.3%
Pm
2.00 · 16.7%
Cu
1.00 · 8.3%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0525
eV/atom
Formation energy
-1.5475
eV/atom
Corrected total energy
-46.7168
eV
Raw total energy
-46.7168
eV

Electronic Structure

Indirect band gap
2.2873
eV
Direct band gap
2.3184
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1962
μB

Additional Information

Prototype ID

ABC2D8_301_spg2

Decomposition

K2PmBr5 PmBr3 CuBr

Computed at

2023-01-09 04:48:53.269550

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: agm004907673).

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 agm004907673
data_agm004907673
_cell_length_a     7.70736
_cell_length_b     8.72504
_cell_length_c     8.70207
_cell_angle_alpha  96.84078
_cell_angle_beta   87.43257
_cell_angle_gamma  60.10990
_cell_volume       500.03581
_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
  Pm1 Pm 0.50857 0.52816 0.75754 1.00000
  Pm2 Pm 0.49143 0.47184 0.24246 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.07726 0.64432 0.27850 1.00000
  Br2 Br 0.50563 0.72101 0.05545 1.00000
  Br3 Br 0.93998 0.22250 0.19729 1.00000
  Br4 Br 0.92274 0.35568 0.72150 1.00000
  Br5 Br 0.49437 0.27899 0.94455 1.00000
  Br6 Br 0.06002 0.77750 0.80271 1.00000
  Br7 Br 0.50581 0.71765 0.49785 1.00000
  Br8 Br 0.49419 0.28235 0.50215 1.00000
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