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TbCu3

Alexandria ALEX

Alex-ID: agm010166899 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
TbCu3
Alex-ID
agm010166899
Elements
2
Sites
24
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
386.03
ų
Cell a
5.1623
Å
Cell b
5.1623
Å
Cell c
16.7265
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbCu3
Tb
6.00 · 25.0%
Cu
18.00 · 75.0%

Energy & Stability

Energy above hull
0.0364
eV/atom
Formation energy
-0.1436
eV/atom
Corrected total energy
-106.1197
eV
Raw total energy
-106.1197
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0786
eV
DOS at Fermi level
19.6515
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_37_spg194

Decomposition

Tb2Cu7 TbCu2

Computed at

2024-05-09 14:08:26.301295

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: agm010166899).

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 agm010166899
data_agm010166899
_cell_length_a     5.16230
_cell_length_b     5.16230
_cell_length_c     16.72654
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       386.03221
_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 0.66667 0.33333 0.53989 1.00000
  Tb2 Tb 0.33333 0.66667 0.03989 1.00000
  Tb3 Tb 0.33333 0.66667 0.46011 1.00000
  Tb4 Tb 0.66667 0.33333 0.96011 1.00000
  Tb5 Tb 0.66667 0.33333 0.75000 1.00000
  Tb6 Tb 0.33333 0.66667 0.25000 1.00000
  Cu1 Cu 0.33410 0.16705 0.12754 1.00000
  Cu2 Cu 0.83295 0.16705 0.12754 1.00000
  Cu3 Cu 0.83295 0.66590 0.12754 1.00000
  Cu4 Cu 0.66590 0.83295 0.62754 1.00000
  Cu5 Cu 0.16705 0.83295 0.62754 1.00000
  Cu6 Cu 0.16705 0.33410 0.62754 1.00000
  Cu7 Cu 0.16705 0.83295 0.87246 1.00000
  Cu8 Cu 0.66590 0.83295 0.87246 1.00000
  Cu9 Cu 0.16705 0.33410 0.87246 1.00000
  Cu10 Cu 0.83295 0.16705 0.37246 1.00000
  Cu11 Cu 0.33410 0.16705 0.37246 1.00000
  Cu12 Cu 0.83295 0.66590 0.37246 1.00000
  Cu13 Cu 0.66667 0.33333 0.25000 1.00000
  Cu14 Cu 0.33333 0.66667 0.75000 1.00000
  Cu15 Cu 0.00000 0.00000 0.25000 1.00000
  Cu16 Cu 0.00000 0.00000 0.75000 1.00000
  Cu17 Cu 0.00000 0.00000 0.00000 1.00000
  Cu18 Cu 0.00000 0.00000 0.50000 1.00000
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