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Tb7YTl2

Alexandria ALEX

Alex-ID: agm003512296 · Space group: Cmmm (#65)

Basic Information

Formula
Tb7YTl2
Alex-ID
agm003512296
Elements
3
Sites
10
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
384.37
ų
Cell a
5.3194
Å
Cell b
9.1003
Å
Cell c
9.1003
Å
α angle
119.25
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb7YTl2
Tb
7.00 · 70.0%
Y
1.00 · 10.0%
Tl
2.00 · 20.0%

Energy & Stability

Energy above hull
0.5305
eV/atom
Formation energy
0.3585
eV/atom
Corrected total energy
-40.0366
eV
Raw total energy
-40.0366
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
19.9806
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

AB2C7_123_spg65

Decomposition

Y5Tl3 Tb5Tl3 Tb

Computed at

2022-03-13 09:31:51.881130

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: agm003512296).

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 agm003512296
data_agm003512296
_cell_length_a     5.31939
_cell_length_b     9.10033
_cell_length_c     9.10034
_cell_angle_alpha  119.24821
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       384.36855
_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 0.77459 0.22541 1.00000
  Tb2 Tb 0.00000 0.22541 0.77459 1.00000
  Tb3 Tb 0.50000 0.06159 0.30172 1.00000
  Tb4 Tb 0.50000 0.93841 0.69828 1.00000
  Tb5 Tb 0.50000 0.30172 0.06159 1.00000
  Tb6 Tb 0.50000 0.69828 0.93841 1.00000
  Tb7 Tb 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.50000 0.69353 0.30647 1.00000
  Tl2 Tl 0.50000 0.30647 0.69353 1.00000
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