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Tb4TlCu

Alexandria ALEX

Alex-ID: agm070106363 · Space group: F-43m (#216)

Alexandria Database API

Basic Information

Formula
Tb4TlCu
Alex-ID
agm070106363
Elements
3
Sites
24
Space group
F-43m (#216)
Crystal system
cubic
Volume
656.10
ų
Cell a
9.7535
Å
Cell b
9.7535
Å
Cell c
9.7535
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4TlCu
Tb
16.00 · 66.7%
Tl
4.00 · 16.7%
Cu
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0161
eV/atom
Formation energy
-0.1960
eV/atom
Corrected total energy
-104.9260
eV
Raw total energy
-104.9260
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0189
eV
DOS at Fermi level
22.2903
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_183_spg216

Decomposition

Tb5Tl3 Tb TbCu

Computed at

2025-03-18 11:21:06

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: agm070106363).

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 agm070106363
data_agm070106363
_cell_length_a     9.75350
_cell_length_b     9.75350
_cell_length_c     9.75350
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       656.09539
_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 0.35177 0.94468 0.35177 1.00000
  Tb2 Tb 0.94468 0.35177 0.35177 1.00000
  Tb3 Tb 0.35177 0.35177 0.35177 1.00000
  Tb4 Tb 0.35177 0.35177 0.94468 1.00000
  Tb5 Tb 0.18726 0.81274 0.81274 1.00000
  Tb6 Tb 0.81274 0.18726 0.18726 1.00000
  Tb7 Tb 0.18726 0.81274 0.18726 1.00000
  Tb8 Tb 0.81274 0.18726 0.81274 1.00000
  Tb9 Tb 0.81274 0.81274 0.18726 1.00000
  Tb10 Tb 0.18726 0.18726 0.81274 1.00000
  Tb11 Tb 0.56344 0.93656 0.93656 1.00000
  Tb12 Tb 0.93656 0.56344 0.56344 1.00000
  Tb13 Tb 0.56344 0.93656 0.56344 1.00000
  Tb14 Tb 0.93656 0.56344 0.93656 1.00000
  Tb15 Tb 0.93656 0.93656 0.56344 1.00000
  Tb16 Tb 0.56344 0.56344 0.93656 1.00000
  Tl1 Tl 0.58567 0.24298 0.58567 1.00000
  Tl2 Tl 0.24298 0.58567 0.58567 1.00000
  Tl3 Tl 0.58567 0.58567 0.58567 1.00000
  Tl4 Tl 0.58567 0.58567 0.24298 1.00000
  Cu1 Cu 0.14423 0.56730 0.14423 1.00000
  Cu2 Cu 0.56730 0.14423 0.14423 1.00000
  Cu3 Cu 0.14423 0.14423 0.14423 1.00000
  Cu4 Cu 0.14423 0.14423 0.56730 1.00000
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