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KTmBr3

Alexandria ALEX

Alex-ID: agm002217751 · Space group: Cmcm (#63)

Basic Information

Formula
KTmBr3
Alex-ID
agm002217751
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
308.31
ų
Cell a
3.7428
Å
Cell b
7.9005
Å
Cell c
10.7318
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KTmBr3
K
2.00 · 20.0%
Tm
2.00 · 20.0%
Br
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1796
eV/atom
Formation energy
-1.5375
eV/atom
Corrected total energy
-36.5593
eV
Raw total energy
-36.5593
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0717
eV
DOS at Fermi level
3.7241
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_11_spg63

Decomposition

K3TmBr6 TmBr3 Tm

Computed at

2018-07-11 14:54:56

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: agm002217751).

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 agm002217751
data_agm002217751
_cell_length_a     3.74277
_cell_length_b     7.90046
_cell_length_c     10.73176
_cell_angle_alpha  90.00016
_cell_angle_beta   89.99999
_cell_angle_gamma  103.69537
_cell_volume       308.31150
_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 0.26138 0.52292 0.00000 1.00000
  K2 K 0.73862 0.47708 0.50000 1.00000
  Tm1 Tm 0.00000 0.00000 0.75000 1.00000
  Tm2 Tm 1.00000 1.00000 0.25000 1.00000
  Br1 Br 0.36190 0.72378 0.69503 1.00000
  Br2 Br 0.63811 0.27623 0.19504 1.00000
  Br3 Br 0.36189 0.72377 0.30496 1.00000
  Br4 Br 0.63811 0.27622 0.80497 1.00000
  Br5 Br 0.94290 0.88610 1.00000 1.00000
  Br6 Br 0.05710 0.11390 0.50000 1.00000
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