Navigation

HEAS Data Platform · Materials Science Database

Tb8Tl4Zn

Alexandria ALEX

Alex-ID: agm098005571 · Space group: Pm (#6)

Basic Information

Formula
Tb8Tl4Zn
Alex-ID
agm098005571
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
380.34
ų
Cell a
4.6072
Å
Cell b
9.5866
Å
Cell c
10.0787
Å
α angle
58.69
°
β angle
90.02
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb8Tl4Zn
Tb
8.00 · 61.5%
Tl
4.00 · 30.8%
Zn
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1245
eV/atom
Formation energy
-0.1806
eV/atom
Corrected total energy
-50.1502
eV
Raw total energy
-50.1502
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
14.9072
Total magnetisation
-0.0027
μB

Additional Information

Prototype ID

AB4C8_1802_spg8

Decomposition

Tb5Tl3Zn Tb2Zn Tb5Tl3

Computed at

2025-06-20 01:19:27

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: agm098005571).

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 agm098005571
data_agm098005571
_cell_length_a     4.60725
_cell_length_b     9.58661
_cell_length_c     10.07871
_cell_angle_alpha  58.69373
_cell_angle_beta   90.01724
_cell_angle_gamma  90.01635
_cell_volume       380.34134
_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 0.69213 0.18011 0.12680 1.00000
  Tb2 Tb 0.69235 0.63394 0.15889 1.00000
  Tb3 Tb 0.69211 0.60107 0.73107 1.00000
  Tb4 Tb 0.69228 0.27841 0.60175 1.00000
  Tb5 Tb 0.19191 0.86542 0.42791 1.00000
  Tb6 Tb 0.19213 0.27916 0.34053 1.00000
  Tb7 Tb 0.19221 0.29115 0.83481 1.00000
  Tb8 Tb 0.19234 0.90478 0.78497 1.00000
  Tl1 Tl 0.19284 0.90828 0.10974 1.00000
  Tl2 Tl 0.19225 0.51189 0.98382 1.00000
  Tl3 Tl 0.19242 0.53449 0.45554 1.00000
  Tl4 Tl 0.69213 0.00405 0.52068 1.00000
  Zn1 Zn 0.69289 0.00723 0.92349 1.00000
Get direct link