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TbZn3Ir2

Alexandria ALEX

Alex-ID: agm032240043 · Space group: C2/m (#12)

Basic Information

Formula
TbZn3Ir2
Alex-ID
agm032240043
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
313.98
ų
Cell a
8.5004
Å
Cell b
8.5004
Å
Cell c
9.6861
Å
α angle
80.72
°
β angle
99.28
°
γ angle
152.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbZn3Ir2
Tb
3.00 · 16.7%
Zn
9.00 · 50.0%
Ir
6.00 · 33.3%

Energy & Stability

Energy above hull
0.1009
eV/atom
Formation energy
-0.3754
eV/atom
Corrected total energy
-85.3235
eV
Raw total energy
-85.3235
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2270
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1821_spg12

Decomposition

TbZnIr Zn41Ir8 TbIr2

Computed at

2025-04-14 16:01:42

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: agm032240043).

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 agm032240043
data_agm032240043
_cell_length_a     8.50038
_cell_length_b     8.50038
_cell_length_c     9.68608
_cell_angle_alpha  80.71873
_cell_angle_beta   99.28127
_cell_angle_gamma  152.94041
_cell_volume       313.97646
_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 0.14585 0.85415 0.71179 1.00000
  Tb2 Tb 0.85415 0.14585 0.28821 1.00000
  Tb3 Tb 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.06223 0.93777 0.35805 1.00000
  Zn2 Zn 0.93777 0.06223 0.64195 1.00000
  Zn3 Zn 0.22105 0.77895 0.35407 1.00000
  Zn4 Zn 0.77895 0.22105 0.64593 1.00000
  Zn5 Zn 0.64366 0.35634 0.20155 1.00000
  Zn6 Zn 0.35634 0.64366 0.79845 1.00000
  Zn7 Zn 0.50000 0.50000 0.50000 1.00000
  Zn8 Zn 0.36182 0.63818 0.05416 1.00000
  Zn9 Zn 0.63818 0.36182 0.94584 1.00000
  Ir1 Ir 0.21161 0.78839 0.08071 1.00000
  Ir2 Ir 0.78839 0.21161 0.91929 1.00000
  Ir3 Ir 0.48642 0.51358 0.23265 1.00000
  Ir4 Ir 0.51358 0.48642 0.76735 1.00000
  Ir5 Ir 0.35127 0.64873 0.52905 1.00000
  Ir6 Ir 0.64873 0.35127 0.47095 1.00000
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