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Tb4TlRu2

Alexandria ALEX

Alex-ID: agm003458201 · Space group: P1 (#1)

Basic Information

Formula
Tb4TlRu2
Alex-ID
agm003458201
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
353.88
ų
Cell a
7.1827
Å
Cell b
8.8028
Å
Cell c
8.0245
Å
α angle
119.99
°
β angle
100.47
°
γ angle
113.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4TlRu2
Tb
8.00 · 57.1%
Tl
2.00 · 14.3%
Ru
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1419
eV/atom
Formation energy
-0.2325
eV/atom
Corrected total energy
-82.1501
eV
Raw total energy
-82.1501
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0561
eV
DOS at Fermi level
10.3692
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1647_spg1

Decomposition

Tb3TlRu2 Tb5TlRu2

Computed at

2022-02-19 09:55:26.936934

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: agm003458201).

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 agm003458201
data_agm003458201
_cell_length_a     7.18271
_cell_length_b     8.80276
_cell_length_c     8.02448
_cell_angle_alpha  119.99421
_cell_angle_beta   100.46808
_cell_angle_gamma  113.44653
_cell_volume       353.88016
_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 0.97433 0.27174 0.38659 1.00000
  Tb2 Tb 0.33337 0.55584 0.19929 1.00000
  Tb3 Tb 0.70380 0.54981 0.51057 1.00000
  Tb4 Tb 0.72929 0.09581 0.74415 1.00000
  Tb5 Tb 0.39855 0.99128 0.24066 1.00000
  Tb6 Tb 0.24356 0.16493 0.69222 1.00000
  Tb7 Tb 0.57251 0.70962 0.91428 1.00000
  Tb8 Tb 0.86246 0.59138 0.16132 1.00000
  Tl1 Tl 0.24889 0.77437 0.66819 1.00000
  Tl2 Tl 0.08279 0.04731 0.98819 1.00000
  Ru1 Ru 0.66875 0.37662 0.70855 1.00000
  Ru2 Ru 0.75991 0.90458 0.35806 1.00000
  Ru3 Ru 0.56912 0.21486 0.08561 1.00000
  Ru4 Ru 0.10267 0.50185 0.84232 1.00000
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