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KPmMgBr6

Alexandria ALEX

Alex-ID: agm005070367 · Space group: P-31c (#163)

Basic Information

Formula
KPmMgBr6
Alex-ID
agm005070367
Elements
4
Sites
18
Space group
P-31c (#163)
Crystal system
trigonal
Volume
664.11
ų
Cell a
7.2757
Å
Cell b
7.2757
Å
Cell c
14.4865
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KPmMgBr6
K
2.00 · 11.1%
Pm
2.00 · 11.1%
Mg
2.00 · 11.1%
Br
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0090
eV/atom
Formation energy
-1.7248
eV/atom
Corrected total energy
-66.0152
eV
Raw total energy
-66.0152
eV

Electronic Structure

Indirect band gap
4.1072
eV
Direct band gap
4.1190
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_10_spg163

Decomposition

K2PmBr5 PmBr3 MgBr2

Computed at

2022-08-09 03:25:09.599037

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: agm005070367).

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 agm005070367
data_agm005070367
_cell_length_a     7.27569
_cell_length_b     7.27569
_cell_length_c     14.48646
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       664.11236
_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 0.00000 1.00000
  K2 K 0.00000 0.00000 0.50000 1.00000
  Pm1 Pm 0.66667 0.33333 0.25000 1.00000
  Pm2 Pm 0.33333 0.66667 0.75000 1.00000
  Mg1 Mg 0.33333 0.66667 0.25000 1.00000
  Mg2 Mg 0.66667 0.33333 0.75000 1.00000
  Br1 Br 0.61998 0.63838 0.13962 1.00000
  Br2 Br 0.01840 0.38002 0.13962 1.00000
  Br3 Br 0.38002 0.01840 0.63962 1.00000
  Br4 Br 0.98160 0.61998 0.86038 1.00000
  Br5 Br 0.36162 0.38002 0.36038 1.00000
  Br6 Br 0.01840 0.63838 0.36038 1.00000
  Br7 Br 0.63838 0.01840 0.86038 1.00000
  Br8 Br 0.61998 0.98160 0.36038 1.00000
  Br9 Br 0.98160 0.36162 0.63962 1.00000
  Br10 Br 0.36162 0.98160 0.13962 1.00000
  Br11 Br 0.63838 0.61998 0.63962 1.00000
  Br12 Br 0.38002 0.36162 0.86038 1.00000
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