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Hf8TlH4

Alexandria ALEX

Alex-ID: agm098074693 · Space group: P1 (#1)

Basic Information

Formula
Hf8TlH4
Alex-ID
agm098074693
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
212.18
ų
Cell a
3.2146
Å
Cell b
8.6283
Å
Cell c
8.8834
Å
α angle
120.24
°
β angle
85.96
°
γ angle
93.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf8TlH4
Hf
8.00 · 61.5%
Tl
1.00 · 7.7%
H
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0929
eV/atom
Formation energy
-0.1926
eV/atom
Corrected total energy
-97.4563
eV
Raw total energy
-97.4563
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2887
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1866_spg1

Decomposition

Hf Tl HfH

Computed at

2025-06-15 15:12:57

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: agm098074693).

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 agm098074693
data_agm098074693
_cell_length_a     3.21463
_cell_length_b     8.62830
_cell_length_c     8.88341
_cell_angle_alpha  120.23877
_cell_angle_beta   85.95518
_cell_angle_gamma  93.95857
_cell_volume       212.18006
_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
  Hf1 Hf 0.10525 0.07201 0.33707 1.00000
  Hf2 Hf 0.21735 0.32723 0.98930 1.00000
  Hf3 Hf 0.22664 0.70104 0.32767 1.00000
  Hf4 Hf 0.18311 0.70476 0.69799 1.00000
  Hf5 Hf 0.67475 0.39913 0.33749 1.00000
  Hf6 Hf 0.54836 0.36347 0.65668 1.00000
  Hf7 Hf 0.74683 0.67277 0.01199 1.00000
  Hf8 Hf 0.73075 0.00341 0.64620 1.00000
  Tl1 Tl 0.67892 0.02200 0.00526 1.00000
  H1 H 0.23342 0.80812 0.16817 1.00000
  H2 H 0.23811 0.97027 0.48694 1.00000
  H3 H 0.73159 0.40162 0.89279 1.00000
  H4 H 0.18491 0.55419 0.44245 1.00000
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