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Tb2TcIr3

Alexandria ALEX

Alex-ID: agm034785856 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Tb2TcIr3
Alex-ID
agm034785856
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
219.48
ų
Cell a
5.4451
Å
Cell b
5.4451
Å
Cell c
8.5478
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2TcIr3
Tb
4.00 · 33.3%
Tc
2.00 · 16.7%
Ir
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0010
eV/atom
Formation energy
-0.6651
eV/atom
Corrected total energy
-100.4082
eV
Raw total energy
-100.4082
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
15.6763
Total magnetisation
-0.0014
μB

Additional Information

Prototype ID

AB2C3_231_spg63

Decomposition

Tb4Ir3 Tc3Ir TbIr2

Computed at

2025-04-15 10:18:12

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: agm034785856).

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 agm034785856
data_agm034785856
_cell_length_a     5.44513
_cell_length_b     5.44513
_cell_length_c     8.54781
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       219.48390
_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 0.43521 1.00000
  Tb2 Tb 0.33333 0.66667 0.56479 1.00000
  Tb3 Tb 0.33333 0.66667 0.93521 1.00000
  Tb4 Tb 0.66667 0.33333 0.06479 1.00000
  Tc1 Tc 0.00000 0.00000 0.50000 1.00000
  Tc2 Tc 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.16958 0.33915 0.25000 1.00000
  Ir2 Ir 0.33915 0.16958 0.75000 1.00000
  Ir3 Ir 0.83042 0.66085 0.75000 1.00000
  Ir4 Ir 0.16958 0.83042 0.25000 1.00000
  Ir5 Ir 0.83042 0.16958 0.75000 1.00000
  Ir6 Ir 0.66085 0.83042 0.25000 1.00000
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