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Tb2Ho3Ir2

Alexandria ALEX

Alex-ID: agm003311331 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Ho3Ir2
Alex-ID
agm003311331
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
183.14
ų
Cell a
3.8320
Å
Cell b
6.3137
Å
Cell c
8.8589
Å
α angle
114.94
°
β angle
90.00
°
γ angle
107.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Ho3Ir2
Tb
2.00 · 28.6%
Ho
3.00 · 42.9%
Ir
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0256
eV/atom
Formation energy
-0.6355
eV/atom
Corrected total energy
-45.1707
eV
Raw total energy
-45.1707
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5545
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_194_spg12

Decomposition

Tb5Ir2 Ho5Ir2

Computed at

2022-02-03 23:58:58.606685

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: agm003311331).

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 agm003311331
data_agm003311331
_cell_length_a     3.83204
_cell_length_b     6.31367
_cell_length_c     8.85887
_cell_angle_alpha  114.93916
_cell_angle_beta   90.00000
_cell_angle_gamma  107.66623
_cell_volume       183.14023
_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 0.83290 0.66580 0.19323 1.00000
  Tb2 Tb 0.16710 0.33420 0.80677 1.00000
  Ho1 Ho 0.50000 0.00000 0.00000 1.00000
  Ho2 Ho 0.61902 0.23804 0.43076 1.00000
  Ho3 Ho 0.38098 0.76196 0.56924 1.00000
  Ir1 Ir 0.82388 0.64776 0.76242 1.00000
  Ir2 Ir 0.17612 0.35224 0.23758 1.00000
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