Navigation

HEAS Data Platform · Materials Science Database

TbZrTl3

Alexandria ALEX

Alex-ID: agm003731981 · Space group: P6_3/mmc (#194)

Basic Information

Formula
TbZrTl3
Alex-ID
agm003731981
Elements
3
Sites
10
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
281.19
ų
Cell a
6.0418
Å
Cell b
7.3283
Å
Cell c
7.3283
Å
α angle
119.93
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbZrTl3
Tb
2.00 · 20.0%
Zr
2.00 · 20.0%
Tl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2615
eV/atom
Formation energy
0.0372
eV/atom
Corrected total energy
-40.1861
eV
Raw total energy
-40.1861
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0208
eV
DOS at Fermi level
10.5861
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4415_spg194

Decomposition

Tb3Tl5 TbTl3 Zr3Tl

Computed at

2022-05-02 05:07:54.483117

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: agm003731981).

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 agm003731981
data_agm003731981
_cell_length_a     6.04183
_cell_length_b     7.32830
_cell_length_c     7.32830
_cell_angle_alpha  119.93425
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       281.18552
_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
  Tb1 Tb 0.25000 0.33351 0.66649 1.00000
  Tb2 Tb 0.75000 0.66649 0.33351 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Zr2 Zr 0.50000 0.00000 0.00000 1.00000
  Tl1 Tl 0.25000 0.80259 0.19741 1.00000
  Tl2 Tl 0.75000 0.19741 0.80259 1.00000
  Tl3 Tl 0.25000 0.80250 0.60546 1.00000
  Tl4 Tl 0.75000 0.19750 0.39454 1.00000
  Tl5 Tl 0.25000 0.39454 0.19750 1.00000
  Tl6 Tl 0.75000 0.60546 0.80250 1.00000
Get direct link