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TaFe(H4Ir)2

Alexandria ALEX

Alex-ID: agm007167604 · Space group: R-3 (#148)

Basic Information

Formula
TaFe(H4Ir)2
Alex-ID
agm007167604
Elements
4
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
87.24
ų
Cell a
5.5181
Å
Cell b
5.5181
Å
Cell c
5.5181
Å
α angle
48.78
°
β angle
48.78
°
γ angle
48.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaFe(H4Ir)2
Ta
1.00 · 8.3%
Fe
1.00 · 8.3%
H
8.00 · 66.7%
Ir
2.00 · 16.7%

Energy & Stability

Energy above hull
0.3640
eV/atom
Formation energy
0.1801
eV/atom
Corrected total energy
-61.7946
eV
Raw total energy
-61.7946
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0510
Total magnetisation
3.0700
μB

Additional Information

Prototype ID

ABC2D8_210_spg2

Decomposition

TaFeH6 FeH TaIr3 H2

Computed at

2024-10-14 14:41:38.625224

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: agm007167604).

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 agm007167604
data_agm007167604
_cell_length_a     5.51811
_cell_length_b     5.51811
_cell_length_c     5.51811
_cell_angle_alpha  48.77885
_cell_angle_beta   48.77885
_cell_angle_gamma  48.77885
_cell_volume       87.24040
_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
  Ta1 Ta 0.50000 0.50000 0.50000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  H1 H 0.17007 0.17007 0.17007 1.00000
  H2 H 0.89864 0.22257 0.64110 1.00000
  H3 H 0.82993 0.82993 0.82993 1.00000
  H4 H 0.22257 0.64110 0.89864 1.00000
  H5 H 0.77743 0.35890 0.10136 1.00000
  H6 H 0.64110 0.89864 0.22257 1.00000
  H7 H 0.35890 0.10136 0.77743 1.00000
  H8 H 0.10136 0.77743 0.35890 1.00000
  Ir1 Ir 0.28106 0.28106 0.28106 1.00000
  Ir2 Ir 0.71894 0.71894 0.71894 1.00000
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