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Tb6Cu2Ag3Ir

Alexandria ALEX

Alex-ID: agm048744166 · Space group: C2/m (#12)

Basic Information

Formula
Tb6Cu2Ag3Ir
Alex-ID
agm048744166
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
272.32
ų
Cell a
7.8942
Å
Cell b
7.8942
Å
Cell c
8.8464
Å
α angle
57.44
°
β angle
57.44
°
γ angle
36.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6Cu2Ag3Ir
Tb
6.00 · 50.0%
Cu
2.00 · 16.7%
Ag
3.00 · 25.0%
Ir
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0051
eV/atom
Formation energy
-0.3892
eV/atom
Corrected total energy
-58.1995
eV
Raw total energy
-58.1995
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0101
eV
DOS at Fermi level
8.4732
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_157_spg12

Decomposition

Tb2CuIr TbCu TbAg

Computed at

2024-11-07 06:18:39.542668

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: agm048744166).

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 agm048744166
data_agm048744166
_cell_length_a     7.89423
_cell_length_b     7.89423
_cell_length_c     8.84642
_cell_angle_alpha  57.44391
_cell_angle_beta   57.44391
_cell_angle_gamma  36.85403
_cell_volume       272.32102
_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 0.31313 0.83761 0.27180 1.00000
  Tb2 Tb 0.49738 0.02176 0.73344 1.00000
  Tb3 Tb 0.16239 0.68687 0.72820 1.00000
  Tb4 Tb 0.65349 0.17802 0.26663 1.00000
  Tb5 Tb 0.97824 0.50262 0.26656 1.00000
  Tb6 Tb 0.82198 0.34651 0.73337 1.00000
  Cu1 Cu 0.41376 0.93810 0.49991 1.00000
  Cu2 Cu 0.06190 0.58624 0.50009 1.00000
  Ag1 Ag 0.56693 0.09095 0.01082 1.00000
  Ag2 Ag 0.90905 0.43307 0.98918 1.00000
  Ag3 Ag 0.23774 0.76226 0.00000 1.00000
  Ir1 Ir 0.73769 0.26231 0.50000 1.00000
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