Navigation

HEAS Data Platform · Materials Science Database

KTm(PbBr4)2

Alexandria ALEX

Alex-ID: agm019338065 · Space group: P2/m (#10)

Basic Information

Formula
KTm(PbBr4)2
Alex-ID
agm019338065
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
480.58
ų
Cell a
7.1483
Å
Cell b
7.5559
Å
Cell c
8.8979
Å
α angle
89.98
°
β angle
89.72
°
γ angle
90.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KTm(PbBr4)2
K
1.00 · 8.3%
Tm
1.00 · 8.3%
Pb
2.00 · 16.7%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0040
eV/atom
Formation energy
-1.3855
eV/atom
Corrected total energy
-42.9993
eV
Raw total energy
-42.9993
eV

Electronic Structure

Indirect band gap
3.2954
eV
Direct band gap
3.3021
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1267_spg2

Decomposition

KTmPbBr6 PbBr2

Computed at

2024-12-21 19:49:40

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: agm019338065).

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 agm019338065
data_agm019338065
_cell_length_a     7.14829
_cell_length_b     7.55590
_cell_length_c     8.89787
_cell_angle_alpha  89.97844
_cell_angle_beta   89.71954
_cell_angle_gamma  90.33808
_cell_volume       480.57544
_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 0.50000 0.00000 0.50000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.99747 0.50068 0.74354 1.00000
  Pb2 Pb 0.00253 0.49932 0.25646 1.00000
  Br1 Br 0.22246 0.15530 0.21953 1.00000
  Br2 Br 0.22763 0.70130 0.99701 1.00000
  Br3 Br 0.77976 0.84133 0.22105 1.00000
  Br4 Br 0.77754 0.84470 0.78047 1.00000
  Br5 Br 0.77237 0.29870 0.00299 1.00000
  Br6 Br 0.22024 0.15867 0.77895 1.00000
  Br7 Br 0.74954 0.37358 0.49902 1.00000
  Br8 Br 0.25046 0.62642 0.50098 1.00000
Get direct link