Tm(TlBr2)3

Alexandria ALEX

Alex-ID: agm003579504 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

Tm(TlBr2)3

Alex-ID

agm003579504

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

751.33

Å³

Cell a

7.7596

Cell b

8.5739

Cell c

11.3104

α angle

90.00

β angle

86.82

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Tm(TlBr2)3

2.00 · 10.0%

6.00 · 30.0%

12.00 · 60.0%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-1.2809

eV/atom

Corrected total energy

-68.8327

Raw total energy

-68.8327

Electronic Structure

Indirect band gap

3.5069

Direct band gap

3.5781

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB3C6_272_spg14

Decomposition

Tm(TlBr2)3

Computed at

2022-03-28 04:16:17.471632

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: agm003579504).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm003579504
data_agm003579504
_cell_length_a     7.75959
_cell_length_b     8.57393
_cell_length_c     11.31044
_cell_angle_alpha  90.00000
_cell_angle_beta   86.82103
_cell_angle_gamma  90.00000
_cell_volume       751.32820
_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
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  Tm2 Tm 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.52998 0.92182 0.76755 1.00000
  Tl2 Tl 0.50000 0.50000 0.00000 1.00000
  Tl3 Tl 0.47002 0.07818 0.23245 1.00000
  Tl4 Tl 0.02998 0.57818 0.26755 1.00000
  Tl5 Tl 0.00000 0.00000 0.50000 1.00000
  Tl6 Tl 0.97002 0.42182 0.73245 1.00000
  Br1 Br 0.70408 0.16721 0.95565 1.00000
  Br2 Br 0.65803 0.22940 0.57751 1.00000
  Br3 Br 0.63198 0.43934 0.27139 1.00000
  Br4 Br 0.36802 0.56066 0.72861 1.00000
  Br5 Br 0.34197 0.77060 0.42249 1.00000
  Br6 Br 0.29592 0.83279 0.04435 1.00000
  Br7 Br 0.20408 0.33279 0.45565 1.00000
  Br8 Br 0.15803 0.27060 0.07751 1.00000
  Br9 Br 0.13198 0.06066 0.77139 1.00000
  Br10 Br 0.86802 0.93934 0.22861 1.00000
  Br11 Br 0.84197 0.72940 0.92249 1.00000
  Br12 Br 0.79592 0.66721 0.54435 1.00000

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