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HEAS Data Platform · Materials Science Database

Tb3Tm2Tl3

Alexandria ALEX

Alex-ID: agm009482016 · Space group: P6_3/mcm (#193)

Alexandria Database API

Basic Information

Formula
Tb3Tm2Tl3
Alex-ID
agm009482016
Elements
3
Sites
16
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
463.16
ų
Cell a
9.0346
Å
Cell b
9.0346
Å
Cell c
6.5521
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Tm2Tl3
Tb
6.00 · 37.5%
Tm
4.00 · 25.0%
Tl
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3068
eV/atom
Corrected total energy
-64.7869
eV
Raw total energy
-64.7869
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.4441
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_61_spg193

Decomposition

Tb3Tm2Tl3

Computed at

2024-04-11 00:44:01.476409

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: agm009482016).

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 agm009482016
data_agm009482016
_cell_length_a     9.03458
_cell_length_b     9.03458
_cell_length_c     6.55210
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       463.15611
_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 0.00000 0.23556 0.75000 1.00000
  Tb2 Tb 0.23556 0.00000 0.75000 1.00000
  Tb3 Tb 0.76444 0.76444 0.75000 1.00000
  Tb4 Tb 0.00000 0.76444 0.25000 1.00000
  Tb5 Tb 0.76444 0.00000 0.25000 1.00000
  Tb6 Tb 0.23556 0.23556 0.25000 1.00000
  Tm1 Tm 0.33333 0.66667 0.00000 1.00000
  Tm2 Tm 0.66667 0.33333 0.50000 1.00000
  Tm3 Tm 0.66667 0.33333 0.00000 1.00000
  Tm4 Tm 0.33333 0.66667 0.50000 1.00000
  Tl1 Tl 0.00000 0.59480 0.75000 1.00000
  Tl2 Tl 0.59480 0.00000 0.75000 1.00000
  Tl3 Tl 0.40520 0.40520 0.75000 1.00000
  Tl4 Tl 0.00000 0.40520 0.25000 1.00000
  Tl5 Tl 0.40520 0.00000 0.25000 1.00000
  Tl6 Tl 0.59480 0.59480 0.25000 1.00000
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