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Tb6CuAg5

Alexandria ALEX

Alex-ID: agm006089752 · Space group: Cmmm (#65)

Basic Information

Formula
Tb6CuAg5
Alex-ID
agm006089752
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
287.04
ų
Cell a
5.1520
Å
Cell b
7.2068
Å
Cell c
8.1487
Å
α angle
90.00
°
β angle
71.57
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6CuAg5
Tb
6.00 · 50.0%
Cu
1.00 · 8.3%
Ag
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0074
eV/atom
Formation energy
-0.2905
eV/atom
Corrected total energy
-49.6962
eV
Raw total energy
-49.6962
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
5.9960
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

TbCu TbAg

Computed at

2023-09-16 16:20:40.363006

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: agm006089752).

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 agm006089752
data_agm006089752
_cell_length_a     5.15201
_cell_length_b     7.20680
_cell_length_c     8.14873
_cell_angle_alpha  89.99888
_cell_angle_beta   71.57136
_cell_angle_gamma  89.99647
_cell_volume       287.04241
_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 0.83667 0.75310 0.32669 1.00000
  Tb2 Tb 0.83664 0.24690 0.32669 1.00000
  Tb3 Tb 0.50001 0.24337 0.00000 1.00000
  Tb4 Tb 0.49999 0.75663 1.00000 1.00000
  Tb5 Tb 0.16336 0.75310 0.67331 1.00000
  Tb6 Tb 0.16333 0.24690 0.67331 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.66824 0.50000 0.66352 1.00000
  Ag2 Ag 0.33114 1.00000 0.33771 1.00000
  Ag3 Ag 0.00000 0.50000 0.00000 1.00000
  Ag4 Ag 0.66886 0.00000 0.66229 1.00000
  Ag5 Ag 0.33176 0.50000 0.33648 1.00000
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