Navigation

HEAS Data Platform · Materials Science Database

Hf2TlH6C

Alexandria ALEX

Alex-ID: agm073031107 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Hf2TlH6C
Alex-ID
agm073031107
Elements
4
Sites
20
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
188.67
ų
Cell a
3.4427
Å
Cell b
3.4427
Å
Cell c
18.3812
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2TlH6C
Hf
4.00 · 20.0%
Tl
2.00 · 10.0%
H
12.00 · 60.0%
C
2.00 · 10.0%

Energy & Stability

Energy above hull
0.9293
eV/atom
Formation energy
0.4319
eV/atom
Corrected total energy
-93.2335
eV
Raw total energy
-93.2335
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0116
eV
DOS at Fermi level
5.6120
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_2819_spg194

Decomposition

HfH2 Hf2H2C Tl H4C

Computed at

2024-10-28 23:41:51

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: agm073031107).

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 agm073031107
data_agm073031107
_cell_length_a     3.44274
_cell_length_b     3.44274
_cell_length_c     18.38115
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       188.67424
_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 0.33333 0.66667 0.88221 1.00000
  Hf2 Hf 0.66667 0.33333 0.11779 1.00000
  Hf3 Hf 0.66667 0.33333 0.38221 1.00000
  Hf4 Hf 0.33333 0.66667 0.61779 1.00000
  Tl1 Tl 0.33333 0.66667 0.25000 1.00000
  Tl2 Tl 0.66667 0.33333 0.75000 1.00000
  H1 H 0.17037 0.34074 0.05142 1.00000
  H2 H 0.82963 0.65926 0.94858 1.00000
  H3 H 0.82963 0.17037 0.55142 1.00000
  H4 H 0.17037 0.82963 0.44858 1.00000
  H5 H 0.65926 0.82963 0.05142 1.00000
  H6 H 0.34074 0.17037 0.94858 1.00000
  H7 H 0.82963 0.65926 0.55142 1.00000
  H8 H 0.17037 0.34074 0.44858 1.00000
  H9 H 0.17037 0.82963 0.05142 1.00000
  H10 H 0.82963 0.17037 0.94858 1.00000
  H11 H 0.34074 0.17037 0.55142 1.00000
  H12 H 0.65926 0.82963 0.44858 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  C2 C 0.00000 0.00000 0.50000 1.00000
Get direct link