Navigation

HEAS Data Platform · Materials Science Database

BaTm(CuBr4)2

Alexandria ALEX

Alex-ID: agm004885196 · Space group: C2/m (#12)

Basic Information

Formula
BaTm(CuBr4)2
Alex-ID
agm004885196
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
402.73
ų
Cell a
6.5998
Å
Cell b
6.5998
Å
Cell c
9.6314
Å
α angle
89.52
°
β angle
89.52
°
γ angle
73.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaTm(CuBr4)2
Ba
1.00 · 8.3%
Tm
1.00 · 8.3%
Cu
2.00 · 16.7%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0747
eV/atom
Formation energy
-1.2269
eV/atom
Corrected total energy
-42.8202
eV
Raw total energy
-42.8202
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0361
eV
DOS at Fermi level
5.8760
Total magnetisation
1.0797
μB

Additional Information

Prototype ID

ABC2D8_293_spg12

Decomposition

Cu3Br4 CuBr2 BaBr2 TmBr3

Computed at

2022-12-21 03:07:49.737184

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: agm004885196).

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 agm004885196
data_agm004885196
_cell_length_a     6.59982
_cell_length_b     6.59982
_cell_length_c     9.63135
_cell_angle_alpha  89.51615
_cell_angle_beta   89.51615
_cell_angle_gamma  73.74878
_cell_volume       402.73406
_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
  Ba1 Ba 0.00000 0.00000 0.50000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.65360 0.65360 0.22988 1.00000
  Cu2 Cu 0.34640 0.34640 0.77012 1.00000
  Br1 Br 0.75648 0.23419 0.78571 1.00000
  Br2 Br 0.73941 0.73941 0.00192 1.00000
  Br3 Br 0.69288 0.69288 0.46922 1.00000
  Br4 Br 0.30712 0.30712 0.53078 1.00000
  Br5 Br 0.26059 0.26059 0.99808 1.00000
  Br6 Br 0.23419 0.75648 0.78571 1.00000
  Br7 Br 0.76581 0.24352 0.21429 1.00000
  Br8 Br 0.24352 0.76581 0.21429 1.00000
Get direct link