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TlFeH3

Alexandria ALEX

Alex-ID: agm071243723 · Space group: P4_332 (#212)

Basic Information

Formula
TlFeH3
Alex-ID
agm071243723
Elements
3
Sites
20
Space group
P4_332 (#212)
Crystal system
cubic
Volume
345.60
ų
Cell a
7.0176
Å
Cell b
7.0176
Å
Cell c
7.0176
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlFeH3
Tl
4.00 · 20.0%
Fe
4.00 · 20.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.9821
eV/atom
Formation energy
0.9236
eV/atom
Corrected total energy
-63.7215
eV
Raw total energy
-63.7215
eV

Electronic Structure

Indirect band gap
0.3616
eV
Direct band gap
0.4109
eV
DOS at Fermi level
0.7807
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABC3_4797_spg198

Decomposition

FeH Tl TlH3

Computed at

2024-08-14 00:16:20.178096

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: agm071243723).

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 agm071243723
data_agm071243723
_cell_length_a     7.01762
_cell_length_b     7.01762
_cell_length_c     7.01762
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       345.59657
_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 0.12500 0.12500 0.12500 1.00000
  Tl2 Tl 0.37500 0.87500 0.62500 1.00000
  Tl3 Tl 0.87500 0.62500 0.37500 1.00000
  Tl4 Tl 0.62500 0.37500 0.87500 1.00000
  Fe1 Fe 0.62500 0.62500 0.62500 1.00000
  Fe2 Fe 0.87500 0.37500 0.12500 1.00000
  Fe3 Fe 0.37500 0.12500 0.87500 1.00000
  Fe4 Fe 0.12500 0.87500 0.37500 1.00000
  H1 H 0.12500 0.31558 0.93442 1.00000
  H2 H 0.37500 0.68442 0.43442 1.00000
  H3 H 0.87500 0.81558 0.56558 1.00000
  H4 H 0.62500 0.18442 0.06558 1.00000
  H5 H 0.93442 0.12500 0.31558 1.00000
  H6 H 0.43442 0.37500 0.68442 1.00000
  H7 H 0.56558 0.87500 0.81558 1.00000
  H8 H 0.06558 0.62500 0.18442 1.00000
  H9 H 0.31558 0.93442 0.12500 1.00000
  H10 H 0.68442 0.43442 0.37500 1.00000
  H11 H 0.81558 0.56558 0.87500 1.00000
  H12 H 0.18442 0.06558 0.62500 1.00000
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