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TbH6Ir4Pt

Alexandria ALEX

Alex-ID: agm006916769 · Space group: P6/mmm (#191)

Basic Information

Formula
TbH6Ir4Pt
Alex-ID
agm006916769
Elements
4
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
123.26
ų
Cell a
4.5507
Å
Cell b
4.5507
Å
Cell c
6.8724
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbH6Ir4Pt
Tb
1.00 · 8.3%
H
6.00 · 50.0%
Ir
4.00 · 33.3%
Pt
1.00 · 8.3%

Energy & Stability

Energy above hull
0.2223
eV/atom
Formation energy
-0.1741
eV/atom
Corrected total energy
-67.6925
eV
Raw total energy
-67.6925
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1828
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D6_57_spg191

Decomposition

TbH6Ir Pt Ir

Computed at

2024-03-05 19:27:18.790676

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: agm006916769).

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 agm006916769
data_agm006916769
_cell_length_a     4.55075
_cell_length_b     4.55075
_cell_length_c     6.87242
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       123.25551
_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 0.00000 0.00000 0.50000 1.00000
  H1 H 0.50000 0.50000 0.36604 1.00000
  H2 H 0.50000 0.50000 0.63396 1.00000
  H3 H 0.50000 0.00000 0.36604 1.00000
  H4 H 0.00000 0.50000 0.36604 1.00000
  H5 H 0.50000 0.00000 0.63396 1.00000
  H6 H 0.00000 0.50000 0.63396 1.00000
  Ir1 Ir 0.66667 0.33333 0.19932 1.00000
  Ir2 Ir 0.33333 0.66667 0.19932 1.00000
  Ir3 Ir 0.33333 0.66667 0.80068 1.00000
  Ir4 Ir 0.66667 0.33333 0.80068 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
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