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Tb3Ho5Ir

Alexandria ALEX

Alex-ID: agm072631753 · Space group: P1 (#1)

Basic Information

Formula
Tb3Ho5Ir
Alex-ID
agm072631753
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
275.14
ų
Cell a
5.9492
Å
Cell b
6.8892
Å
Cell c
6.8497
Å
α angle
90.94
°
β angle
97.17
°
γ angle
98.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Ho5Ir
Tb
3.00 · 33.3%
Ho
5.00 · 55.6%
Ir
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1047
eV/atom
Formation energy
-0.1636
eV/atom
Corrected total energy
-47.1231
eV
Raw total energy
-47.1231
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.5039
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1063_spg123

Decomposition

Tb2Ho7 Ho3Ir Tb2Ho

Computed at

2024-09-24 22:20:00.721230

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: agm072631753).

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 agm072631753
data_agm072631753
_cell_length_a     5.94923
_cell_length_b     6.88922
_cell_length_c     6.84967
_cell_angle_alpha  90.94381
_cell_angle_beta   97.16717
_cell_angle_gamma  98.72278
_cell_volume       275.14279
_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 0.52557 0.59570 0.91796 1.00000
  Tb2 Tb 0.56889 0.45671 0.42755 1.00000
  Tb3 Tb 0.53344 0.96473 0.55242 1.00000
  Ho1 Ho 0.44318 0.09305 0.04517 1.00000
  Ho2 Ho 0.02608 0.79487 0.69399 1.00000
  Ho3 Ho 0.01562 0.18069 0.33359 1.00000
  Ho4 Ho 0.08100 0.67419 0.20496 1.00000
  Ho5 Ho 0.95952 0.29566 0.82391 1.00000
  Ir1 Ir 0.84670 0.94441 0.00044 1.00000
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