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TlCr2Br

Alexandria ALEX

Alex-ID: agm004421169 · Space group: Amm2 (#38)

Basic Information

Formula
TlCr2Br
Alex-ID
agm004421169
Elements
3
Sites
4
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
102.73
ų
Cell a
6.6983
Å
Cell b
6.6983
Å
Cell c
4.8119
Å
α angle
90.36
°
β angle
90.36
°
γ angle
28.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlCr2Br
Br
1.00 · 25.0%
Cr
2.00 · 50.0%
Tl
1.00 · 25.0%

Energy & Stability

Energy above hull
0.7834
eV/atom
Formation energy
0.3518
eV/atom
Corrected total energy
-21.8787
eV
Raw total energy
-21.8787
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0134
eV
DOS at Fermi level
1.7005
Total magnetisation
0.3741
μB

Additional Information

Prototype ID

ABC2_3529_spg5

Decomposition

Cr TlBr

Computed at

2023-03-07 11:15:11.850560

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: agm004421169).

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 agm004421169
data_agm004421169
_cell_length_a     6.69831
_cell_length_b     6.69831
_cell_length_c     4.81193
_cell_angle_alpha  90.35695
_cell_angle_beta   90.35695
_cell_angle_gamma  28.41411
_cell_volume       102.73112
_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
  Br1 Br 0.31381 0.31381 0.99804 1.00000
  Cr1 Cr 0.00902 0.00902 0.99971 1.00000
  Cr2 Cr 0.65324 0.65324 0.00234 1.00000
  Tl1 Tl 0.52393 0.52393 0.49991 1.00000
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