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Hf3TlH3

Alexandria ALEX

Alex-ID: agm005402887 · Space group: Pm-3n (#223)

Alexandria Database API

Basic Information

Formula
Hf3TlH3
Alex-ID
agm005402887
Elements
3
Sites
14
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
189.09
ų
Cell a
5.7397
Å
Cell b
5.7397
Å
Cell c
5.7397
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3TlH3
H
6.00 · 42.9%
Tl
2.00 · 14.3%
Hf
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0768
eV/atom
Formation energy
-0.3209
eV/atom
Corrected total energy
-88.3837
eV
Raw total energy
-88.3837
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.9678
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C3_138_spg223

Decomposition

Tl HfH

Computed at

2022-10-04 04:59:50

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: agm005402887).

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 agm005402887
data_agm005402887
_cell_length_a     5.73970
_cell_length_b     5.73970
_cell_length_c     5.73970
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       189.08987
_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
  H1 H 0.25000 0.00000 0.50000 1.00000
  H2 H 0.00000 0.50000 0.25000 1.00000
  H3 H 0.50000 0.75000 0.00000 1.00000
  H4 H 0.75000 0.00000 0.50000 1.00000
  H5 H 0.00000 0.50000 0.75000 1.00000
  H6 H 0.50000 0.25000 0.00000 1.00000
  Tl1 Tl 0.50000 0.50000 0.50000 1.00000
  Tl2 Tl 0.00000 0.00000 0.00000 1.00000
  Hf1 Hf 0.00000 0.25000 0.50000 1.00000
  Hf2 Hf 0.00000 0.75000 0.50000 1.00000
  Hf3 Hf 0.50000 0.00000 0.75000 1.00000
  Hf4 Hf 0.75000 0.50000 0.00000 1.00000
  Hf5 Hf 0.50000 0.00000 0.25000 1.00000
  Hf6 Hf 0.25000 0.50000 0.00000 1.00000
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