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TbSnIr

Alexandria ALEX

Alex-ID: agm005683116 · Space group: P2_1/m (#11)

Basic Information

Formula
TbSnIr
Alex-ID
agm005683116
Elements
3
Sites
18
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
391.90
ų
Cell a
4.3072
Å
Cell b
7.3705
Å
Cell c
12.3496
Å
α angle
88.39
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbSnIr
Tb
6.00 · 33.3%
Sn
6.00 · 33.3%
Ir
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0507
eV/atom
Formation energy
-0.7873
eV/atom
Corrected total energy
-119.1480
eV
Raw total energy
-119.1480
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0141
eV
DOS at Fermi level
10.8054
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_268_spg11

Decomposition

TbSnIr

Computed at

2023-06-18 11:57:00.639097

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: agm005683116).

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 agm005683116
data_agm005683116
_cell_length_a     4.30722
_cell_length_b     7.37047
_cell_length_c     12.34959
_cell_angle_alpha  88.39203
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       391.89857
_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 0.75000 0.53159 0.37763 1.00000
  Tb2 Tb 0.25000 0.96225 0.70936 1.00000
  Tb3 Tb 0.75000 0.03775 0.29064 1.00000
  Tb4 Tb 0.75000 0.64704 0.08083 1.00000
  Tb5 Tb 0.25000 0.46841 0.62237 1.00000
  Tb6 Tb 0.25000 0.35296 0.91917 1.00000
  Sn1 Sn 0.25000 0.99037 0.08968 1.00000
  Sn2 Sn 0.25000 0.84565 0.45420 1.00000
  Sn3 Sn 0.75000 0.62966 0.79260 1.00000
  Sn4 Sn 0.75000 0.15435 0.54580 1.00000
  Sn5 Sn 0.25000 0.37034 0.20740 1.00000
  Sn6 Sn 0.75000 0.00963 0.91032 1.00000
  Ir1 Ir 0.25000 0.76267 0.91180 1.00000
  Ir2 Ir 0.75000 0.26673 0.75375 1.00000
  Ir3 Ir 0.75000 0.76644 0.57888 1.00000
  Ir4 Ir 0.75000 0.23733 0.08820 1.00000
  Ir5 Ir 0.25000 0.23356 0.42112 1.00000
  Ir6 Ir 0.25000 0.73327 0.24625 1.00000
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