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TbH8Ir5

Alexandria ALEX

Alex-ID: agm007344974 · Space group: P1 (#1)

Basic Information

Formula
TbH8Ir5
Alex-ID
agm007344974
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
136.37
ų
Cell a
4.7410
Å
Cell b
4.8935
Å
Cell c
6.7605
Å
α angle
68.52
°
β angle
74.01
°
γ angle
71.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbH8Ir5
Tb
1.00 · 7.1%
H
8.00 · 57.1%
Ir
5.00 · 35.7%

Energy & Stability

Energy above hull
0.3091
eV/atom
Formation energy
-0.0307
eV/atom
Corrected total energy
-75.2848
eV
Raw total energy
-75.2848
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1103
eV
DOS at Fermi level
4.8762
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_423_spg1

Decomposition

TbH6Ir Ir H2

Computed at

2024-03-06 00:17:21.438177

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: agm007344974).

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 agm007344974
data_agm007344974
_cell_length_a     4.74103
_cell_length_b     4.89346
_cell_length_c     6.76052
_cell_angle_alpha  68.51581
_cell_angle_beta   74.01200
_cell_angle_gamma  71.86586
_cell_volume       136.36644
_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 0.40534 0.62644 0.40532 1.00000
  H1 H 0.24678 0.74693 0.04754 1.00000
  H2 H 0.21441 0.10072 0.71733 1.00000
  H3 H 0.46577 0.18777 0.23962 1.00000
  H4 H 0.00889 0.35750 0.46019 1.00000
  H5 H 0.00566 0.69955 0.71455 1.00000
  H6 H 0.70028 0.80602 0.01813 1.00000
  H7 H 0.82491 0.40465 0.00221 1.00000
  H8 H 0.58671 0.73147 0.66512 1.00000
  Ir1 Ir 0.86670 0.38501 0.73776 1.00000
  Ir2 Ir 0.85251 0.98049 0.13550 1.00000
  Ir3 Ir 0.09797 0.37938 0.18400 1.00000
  Ir4 Ir 0.81447 0.00169 0.52611 1.00000
  Ir5 Ir 0.40960 0.09237 0.89662 1.00000
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