Navigation

HEAS Data Platform · Materials Science Database

Tb3Tm6Tl

Alexandria ALEX

Alex-ID: agm005996535 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Tb3Tm6Tl
Alex-ID
agm005996535
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
605.31
ų
Cell a
3.4688
Å
Cell b
12.6053
Å
Cell c
14.0949
Å
α angle
100.84
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Tm6Tl
Tb
6.00 · 30.0%
Tm
12.00 · 60.0%
Tl
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1083
eV/atom
Formation energy
0.0210
eV/atom
Corrected total energy
-85.7652
eV
Raw total energy
-85.7652
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
28.4409
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_705_spg11

Decomposition

Tb5Tm4 TbTm5 Tb5Tl3

Computed at

2023-09-22 15:22:16

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: agm005996535).

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 agm005996535
data_agm005996535
_cell_length_a     3.46878
_cell_length_b     12.60528
_cell_length_c     14.09485
_cell_angle_alpha  100.83614
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       605.30719
_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 0.75000 0.42259 0.90284 1.00000
  Tb2 Tb 0.25000 0.57741 0.09716 1.00000
  Tb3 Tb 0.75000 0.63006 0.50441 1.00000
  Tb4 Tb 0.25000 0.36994 0.49559 1.00000
  Tb5 Tb 0.75000 0.07535 0.09967 1.00000
  Tb6 Tb 0.25000 0.92465 0.90033 1.00000
  Tm1 Tm 0.75000 0.48920 0.69040 1.00000
  Tm2 Tm 0.25000 0.51080 0.30960 1.00000
  Tm3 Tm 0.75000 0.80809 0.07704 1.00000
  Tm4 Tm 0.25000 0.19191 0.92296 1.00000
  Tm5 Tm 0.75000 0.34258 0.11747 1.00000
  Tm6 Tm 0.25000 0.65742 0.88253 1.00000
  Tm7 Tm 0.75000 0.75304 0.31033 1.00000
  Tm8 Tm 0.25000 0.24696 0.68967 1.00000
  Tm9 Tm 0.75000 0.11397 0.46513 1.00000
  Tm10 Tm 0.25000 0.88603 0.53487 1.00000
  Tm11 Tm 0.75000 0.77354 0.71600 1.00000
  Tm12 Tm 0.25000 0.22646 0.28400 1.00000
  Tl1 Tl 0.75000 0.03453 0.72307 1.00000
  Tl2 Tl 0.25000 0.96547 0.27693 1.00000
Get direct link