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TlCr2

Alexandria ALEX

Alex-ID: agm005481850 · Space group: I4_1/amd (#141)

Basic Information

Formula
TlCr2
Alex-ID
agm005481850
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
99.53
ų
Cell a
7.6673
Å
Cell b
7.6673
Å
Cell c
7.6673
Å
α angle
151.94
°
β angle
151.94
°
γ angle
40.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlCr2
Tl
2.00 · 33.3%
Cr
4.00 · 66.7%

Energy & Stability

Energy above hull
1.0118
eV/atom
Formation energy
1.0118
eV/atom
Corrected total energy
-37.1552
eV
Raw total energy
-37.1552
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
6.6232
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_49_spg141

Decomposition

Cr Tl

Computed at

2023-03-20 15:42:13.528519

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: agm005481850).

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 agm005481850
data_agm005481850
_cell_length_a     7.66726
_cell_length_b     7.66726
_cell_length_c     7.66726
_cell_angle_alpha  151.94130
_cell_angle_beta   151.94130
_cell_angle_gamma  40.09903
_cell_volume       99.53189
_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
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.75000 0.25000 0.50000 1.00000
  Cr1 Cr 0.58382 0.58382 0.00000 1.00000
  Cr2 Cr 0.16618 0.66618 0.50000 1.00000
  Cr3 Cr 0.41618 0.41618 0.00000 1.00000
  Cr4 Cr 0.33382 0.83382 0.50000 1.00000
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