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TbH4Ir

Alexandria ALEX

Alex-ID: agm006648698 · Space group: Cmcm (#63)

Basic Information

Formula
TbH4Ir
Alex-ID
agm006648698
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
111.86
ų
Cell a
5.9285
Å
Cell b
5.9285
Å
Cell c
4.3878
Å
α angle
89.97
°
β angle
89.97
°
γ angle
133.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbH4Ir
Tb
2.00 · 16.7%
H
8.00 · 66.7%
Ir
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0856
eV/atom
Formation energy
-0.5743
eV/atom
Corrected total energy
-59.7964
eV
Raw total energy
-59.7964
eV

Electronic Structure

Indirect band gap
0.9070
eV
Direct band gap
0.9439
eV
DOS at Fermi level
-0.0156
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_92_spg11

Decomposition

TbH3Ir TbH6Ir

Computed at

2024-03-15 18:27:24.782937

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: agm006648698).

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 agm006648698
data_agm006648698
_cell_length_a     5.92855
_cell_length_b     5.92855
_cell_length_c     4.38778
_cell_angle_alpha  89.97054
_cell_angle_beta   89.97054
_cell_angle_gamma  133.50234
_cell_volume       111.86296
_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 0.36649 0.63351 0.75000 1.00000
  Tb2 Tb 0.63351 0.36649 0.25000 1.00000
  H1 H 0.72941 0.57261 0.75051 1.00000
  H2 H 0.18796 0.81164 0.46084 1.00000
  H3 H 0.42739 0.27059 0.74949 1.00000
  H4 H 0.18836 0.81204 0.03916 1.00000
  H5 H 0.81164 0.18796 0.96084 1.00000
  H6 H 0.57261 0.72941 0.25051 1.00000
  H7 H 0.81204 0.18836 0.53916 1.00000
  H8 H 0.27059 0.42739 0.24949 1.00000
  Ir1 Ir 0.91188 0.08812 0.25000 1.00000
  Ir2 Ir 0.08812 0.91188 0.75000 1.00000
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