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Hf2TlSe4

Alexandria ALEX

Alex-ID: agm012849688 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Hf2TlSe4
Alex-ID
agm012849688
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
200.67
ų
Cell a
6.4873
Å
Cell b
3.7699
Å
Cell c
8.4774
Å
α angle
90.00
°
β angle
104.56
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2TlSe4
Hf
2.00 · 28.6%
Tl
1.00 · 14.3%
Se
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0220
eV/atom
Formation energy
-1.1551
eV/atom
Corrected total energy
-44.3211
eV
Raw total energy
-44.3211
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9698
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_44_spg2

Decomposition

Hf4TlSe8 Tl

Computed at

2024-12-29 23:41:48

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: agm012849688).

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 agm012849688
data_agm012849688
_cell_length_a     6.48726
_cell_length_b     3.76994
_cell_length_c     8.47743
_cell_angle_alpha  90.00000
_cell_angle_beta   104.56490
_cell_angle_gamma  90.00000
_cell_volume       200.66626
_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 0.00000 0.00000 0.00000 1.00000
  Hf2 Hf 0.50000 0.50000 0.00000 1.00000
  Tl1 Tl 0.50000 0.00000 0.50000 1.00000
  Se1 Se 0.22955 0.50000 0.19619 1.00000
  Se2 Se 0.77045 0.50000 0.80381 1.00000
  Se3 Se 0.26864 0.00000 0.80460 1.00000
  Se4 Se 0.73136 0.00000 0.19540 1.00000
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