Hf(Tl4Se3)2

Alexandria ALEX

Alex-ID: agm013181510 · Space group: Pmn2_1 (#31)

Alexandria Database API

Basic Information

Formula

Hf(Tl4Se3)2

Alex-ID

agm013181510

Elements

Sites

Space group

Pmn2_1 (#31)

Crystal system

orthorhombic

Volume

1,087.07

Å³

Cell a

8.2209

Cell b

8.6922

Cell c

15.2126

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Hf(Tl4Se3)2

2.00 · 6.7%

16.00 · 53.3%

12.00 · 40.0%

Energy & Stability

Energy above hull

0.0501

eV/atom

Formation energy

-0.5357

eV/atom

Corrected total energy

-115.7263

Raw total energy

-115.7263

Electronic Structure

Indirect band gap

1.1269

Direct band gap

1.1270

DOS at Fermi level

-0.0070

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB6C8_216_spg31

Decomposition

Hf(TlSe)4 Tl2Se

Computed at

2024-06-01 22:21:15.013939

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: agm013181510).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm013181510
data_agm013181510
_cell_length_a     8.22095
_cell_length_b     8.69221
_cell_length_c     15.21262
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1087.06670
_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 0.28412 0.50000 0.49050 1.00000
  Hf2 Hf 0.71588 0.00000 0.99050 1.00000
  Tl1 Tl 0.97275 0.50000 0.99630 1.00000
  Tl2 Tl 0.02725 0.00000 0.49630 1.00000
  Tl3 Tl 0.38979 0.28907 0.05453 1.00000
  Tl4 Tl 0.61021 0.21093 0.55453 1.00000
  Tl5 Tl 0.61021 0.78907 0.55453 1.00000
  Tl6 Tl 0.38979 0.71093 0.05453 1.00000
  Tl7 Tl 0.17461 0.25299 0.79823 1.00000
  Tl8 Tl 0.82539 0.24701 0.29823 1.00000
  Tl9 Tl 0.82539 0.75299 0.29823 1.00000
  Tl10 Tl 0.17461 0.74701 0.79823 1.00000
  Tl11 Tl 0.62614 0.26264 0.79273 1.00000
  Tl12 Tl 0.37386 0.23736 0.29273 1.00000
  Tl13 Tl 0.37386 0.76264 0.29273 1.00000
  Tl14 Tl 0.62614 0.73736 0.79273 1.00000
  Tl15 Tl 0.92257 0.50000 0.60038 1.00000
  Tl16 Tl 0.07743 0.00000 0.10038 1.00000
  Se1 Se 0.40662 0.50000 0.90135 1.00000
  Se2 Se 0.59338 0.00000 0.40135 1.00000
  Se3 Se 0.90207 0.50000 0.79644 1.00000
  Se4 Se 0.09793 0.00000 0.29644 1.00000
  Se5 Se 0.57721 0.50000 0.44007 1.00000
  Se6 Se 0.42279 0.00000 0.94007 1.00000
  Se7 Se 0.11030 0.50000 0.35564 1.00000
  Se8 Se 0.88970 0.00000 0.85564 1.00000
  Se9 Se 0.75595 0.24051 0.08226 1.00000
  Se10 Se 0.24405 0.25949 0.58226 1.00000
  Se11 Se 0.24405 0.74051 0.58226 1.00000
  Se12 Se 0.75595 0.75949 0.08226 1.00000

Get direct link