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Tb8Ir2Pt

Alexandria ALEX

Alex-ID: agm006012152 · Space group: Cm (#8)

Basic Information

Formula
Tb8Ir2Pt
Alex-ID
agm006012152
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
301.87
ų
Cell a
6.0382
Å
Cell b
7.5323
Å
Cell c
7.5323
Å
α angle
111.86
°
β angle
100.13
°
γ angle
100.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb8Ir2Pt
Tb
8.00 · 72.7%
Ir
2.00 · 18.2%
Pt
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1342
eV/atom
Formation energy
-0.5243
eV/atom
Corrected total energy
-66.6355
eV
Raw total energy
-66.6355
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0562
eV
DOS at Fermi level
10.9994
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_17_spg12

Decomposition

Tb3Ir Tb2Pt

Computed at

2023-10-01 08:05:05

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: agm006012152).

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 agm006012152
data_agm006012152
_cell_length_a     6.03817
_cell_length_b     7.53226
_cell_length_c     7.53226
_cell_angle_alpha  111.85610
_cell_angle_beta   100.13197
_cell_angle_gamma  100.13198
_cell_volume       301.86977
_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 0.58499 0.34323 0.07989 1.00000
  Tb2 Tb 0.58499 0.07989 0.34323 1.00000
  Tb3 Tb 0.17478 0.36405 0.36405 1.00000
  Tb4 Tb 0.98573 0.21692 0.78357 1.00000
  Tb5 Tb 0.98573 0.78357 0.21692 1.00000
  Tb6 Tb 0.79712 0.64187 0.64187 1.00000
  Tb7 Tb 0.37647 0.92773 0.66327 1.00000
  Tb8 Tb 0.37647 0.66327 0.92773 1.00000
  Ir1 Ir 0.48834 0.69242 0.31853 1.00000
  Ir2 Ir 0.48834 0.31853 0.69242 1.00000
  Pt1 Pt 0.15669 0.00246 0.00246 1.00000
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