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RbTm(FeBr4)2

Alexandria ALEX

Alex-ID: agm004885232 · Space group: C2/m (#12)

Basic Information

Formula
RbTm(FeBr4)2
Alex-ID
agm004885232
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
439.82
ų
Cell a
6.8406
Å
Cell b
6.8406
Å
Cell c
10.1154
Å
α angle
85.52
°
β angle
85.52
°
γ angle
68.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbTm(FeBr4)2
Rb
1.00 · 8.3%
Tm
1.00 · 8.3%
Fe
2.00 · 16.7%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0913
eV/atom
Formation energy
-1.0775
eV/atom
Corrected total energy
-48.6777
eV
Raw total energy
-48.6777
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
13.1752
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABC2D8_408_spg2

Decomposition

RbFeBr4 TmBr3 Fe FeBr2

Computed at

2022-12-21 06:38:56.500120

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: agm004885232).

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 agm004885232
data_agm004885232
_cell_length_a     6.84062
_cell_length_b     6.84062
_cell_length_c     10.11540
_cell_angle_alpha  85.51733
_cell_angle_beta   85.51733
_cell_angle_gamma  68.96739
_cell_volume       439.81515
_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
  Rb1 Rb 0.00000 0.00000 0.50000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.62394 0.62394 0.21159 1.00000
  Fe2 Fe 0.37606 0.37606 0.78841 1.00000
  Br1 Br 0.76592 0.26296 0.79914 1.00000
  Br2 Br 0.75462 0.75462 0.00350 1.00000
  Br3 Br 0.69474 0.69474 0.42347 1.00000
  Br4 Br 0.30526 0.30526 0.57653 1.00000
  Br5 Br 0.24538 0.24538 0.99650 1.00000
  Br6 Br 0.26296 0.76592 0.79914 1.00000
  Br7 Br 0.73704 0.23408 0.20086 1.00000
  Br8 Br 0.23408 0.73704 0.20086 1.00000
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