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KTmBr3

Alexandria ALEX

Alex-ID: agm005221479 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
KTmBr3
Alex-ID
agm005221479
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
666.91
ų
Cell a
7.4684
Å
Cell b
8.0660
Å
Cell c
11.0708
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KTmBr3
K
4.00 · 20.0%
Tm
4.00 · 20.0%
Br
12.00 · 60.0%

Energy & Stability

Energy above hull
0.2291
eV/atom
Formation energy
-1.4879
eV/atom
Corrected total energy
-72.1276
eV
Raw total energy
-72.1276
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0088
eV
DOS at Fermi level
12.3795
Total magnetisation
0.0100
μB

Additional Information

Prototype ID

ABC3_7_spg63

Decomposition

K3TmBr6 TmBr3 Tm

Computed at

2023-05-08 02:21:31.710190

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: agm005221479).

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 agm005221479
data_agm005221479
_cell_length_a     7.46841
_cell_length_b     8.06602
_cell_length_c     11.07080
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       666.90895
_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 0.02326 0.43171 0.25000 1.00000
  K2 K 0.97674 0.56829 0.75000 1.00000
  K3 K 0.52326 0.06829 0.75000 1.00000
  K4 K 0.47674 0.93171 0.25000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Tm2 Tm 0.50000 0.50000 0.00000 1.00000
  Tm3 Tm 0.00000 0.00000 0.50000 1.00000
  Tm4 Tm 0.50000 0.50000 0.50000 1.00000
  Br1 Br 0.29917 0.20736 0.02926 1.00000
  Br2 Br 0.70083 0.79264 0.97074 1.00000
  Br3 Br 0.79917 0.29264 0.97074 1.00000
  Br4 Br 0.70083 0.79264 0.52926 1.00000
  Br5 Br 0.20083 0.70736 0.02926 1.00000
  Br6 Br 0.29917 0.20736 0.47074 1.00000
  Br7 Br 0.20083 0.70736 0.47074 1.00000
  Br8 Br 0.79917 0.29264 0.52926 1.00000
  Br9 Br 0.55795 0.51119 0.25000 1.00000
  Br10 Br 0.44205 0.48881 0.75000 1.00000
  Br11 Br 0.05795 0.98881 0.75000 1.00000
  Br12 Br 0.94205 0.01119 0.25000 1.00000
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