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TlFeH6Ir

Alexandria ALEX

Alex-ID: agm007665698 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
TlFeH6Ir
Alex-ID
agm007665698
Elements
4
Sites
9
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
96.57
ų
Cell a
4.5083
Å
Cell b
4.8694
Å
Cell c
4.9636
Å
α angle
89.81
°
β angle
90.45
°
γ angle
117.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlFeH6Ir
Tl
1.00 · 11.1%
Fe
1.00 · 11.1%
H
6.00 · 66.7%
Ir
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1025
eV/atom
Formation energy
0.0449
eV/atom
Corrected total energy
-38.7241
eV
Raw total energy
-38.7241
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0109
eV
DOS at Fermi level
2.9703
Total magnetisation
2.1797
μB

Additional Information

Prototype ID

ABCD6_185_spg1

Decomposition

Fe3Ir8 TlH6Ir FeH TlH3

Computed at

2024-03-15 21:16:09.811481

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: agm007665698).

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 agm007665698
data_agm007665698
_cell_length_a     4.50826
_cell_length_b     4.86937
_cell_length_c     4.96361
_cell_angle_alpha  89.80684
_cell_angle_beta   90.45137
_cell_angle_gamma  117.59457
_cell_volume       96.56522
_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
  Tl1 Tl 0.96876 0.93751 0.99995 1.00000
  Fe1 Fe 0.84514 0.69002 0.50000 1.00000
  H1 H 0.49568 0.50707 0.70196 1.00000
  H2 H 0.28368 0.02616 0.50174 1.00000
  H3 H 0.01629 0.50822 0.70175 1.00000
  H4 H 0.49221 0.50736 0.29805 1.00000
  H5 H 0.01026 0.50605 0.29785 1.00000
  H6 H 0.74234 0.02604 0.49889 1.00000
  Ir1 Ir 0.14580 0.29163 0.49990 1.00000
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