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TbHo3Ir

Alexandria ALEX

Alex-ID: agm003730833 · Space group: Pmn2_1 (#31)

Basic Information

Formula
TbHo3Ir
Alex-ID
agm003730833
Elements
3
Sites
10
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
304.27
ų
Cell a
6.1589
Å
Cell b
6.5109
Å
Cell c
7.5877
Å
α angle
90.01
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbHo3Ir
Tb
2.00 · 20.0%
Ho
6.00 · 60.0%
Ir
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1339
eV/atom
Formation energy
-0.3440
eV/atom
Corrected total energy
-57.8973
eV
Raw total energy
-57.8973
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.1361
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_1645_spg31

Decomposition

Ho3Ir Tb

Computed at

2022-04-18 01:42:58.978786

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: agm003730833).

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 agm003730833
data_agm003730833
_cell_length_a     6.15890
_cell_length_b     6.51094
_cell_length_c     7.58771
_cell_angle_alpha  90.00887
_cell_angle_beta   90.00014
_cell_angle_gamma  89.99881
_cell_volume       304.26839
_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 0.42891 0.32755 0.70088 1.00000
  Tb2 Tb 0.92889 0.02522 0.20066 1.00000
  Ho1 Ho 0.42171 0.32985 0.20088 1.00000
  Ho2 Ho 0.42600 0.86264 0.95132 1.00000
  Ho3 Ho 0.92590 0.49015 0.45138 1.00000
  Ho4 Ho 0.92175 0.02295 0.70066 1.00000
  Ho5 Ho 0.92598 0.49015 0.95022 1.00000
  Ho6 Ho 0.42592 0.86264 0.45018 1.00000
  Ir1 Ir 0.17560 0.67809 0.70077 1.00000
  Ir2 Ir 0.67559 0.67467 0.20077 1.00000
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