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Tb8CuIr2

Alexandria ALEX

Alex-ID: agm006017337 · Space group: Cm (#8)

Basic Information

Formula
Tb8CuIr2
Alex-ID
agm006017337
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
302.53
ų
Cell a
6.0167
Å
Cell b
7.5172
Å
Cell c
7.5172
Å
α angle
111.59
°
β angle
99.39
°
γ angle
99.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb8CuIr2
Ir
2.00 · 18.2%
Tb
8.00 · 72.7%
Cu
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1441
eV/atom
Formation energy
-0.3050
eV/atom
Corrected total energy
-62.2954
eV
Raw total energy
-62.2954
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.5044
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_1400_spg5

Decomposition

Tb3Ir TbCu Tb

Computed at

2023-10-13 04:32:49.219959

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: agm006017337).

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 agm006017337
data_agm006017337
_cell_length_a     6.01673
_cell_length_b     7.51718
_cell_length_c     7.51718
_cell_angle_alpha  111.59407
_cell_angle_beta   99.38598
_cell_angle_gamma  99.38598
_cell_volume       302.53374
_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
  Ir1 Ir 0.48605 0.69102 0.31869 1.00000
  Ir2 Ir 0.48605 0.31869 0.69102 1.00000
  Tb1 Tb 0.59020 0.34274 0.07806 1.00000
  Tb2 Tb 0.59020 0.07806 0.34274 1.00000
  Tb3 Tb 0.17996 0.36804 0.36804 1.00000
  Tb4 Tb 0.98668 0.22187 0.77514 1.00000
  Tb5 Tb 0.98668 0.77514 0.22187 1.00000
  Tb6 Tb 0.79460 0.64147 0.64147 1.00000
  Tb7 Tb 0.37149 0.92986 0.66304 1.00000
  Tb8 Tb 0.37149 0.66304 0.92986 1.00000
  Cu1 Cu 0.15626 0.00399 0.00399 1.00000
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