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CsHf2Tl

Alexandria ALEX

Alex-ID: agm002821997 · Space group: I-42d (#122)

Basic Information

Formula
CsHf2Tl
Alex-ID
agm002821997
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
276.69
ų
Cell a
5.0374
Å
Cell b
5.0374
Å
Cell c
11.4711
Å
α angle
77.32
°
β angle
77.32
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsHf2Tl
Cs
2.00 · 25.0%
Tl
2.00 · 25.0%
Hf
4.00 · 50.0%

Energy & Stability

Energy above hull
1.2165
eV/atom
Formation energy
1.1611
eV/atom
Corrected total energy
-36.9701
eV
Raw total energy
-36.9701
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0352
eV
DOS at Fermi level
7.8576
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

Hf CsTl

Computed at

2016-11-01 21:00:25

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: agm002821997).

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 agm002821997
data_agm002821997
_cell_length_a     5.03740
_cell_length_b     5.03740
_cell_length_c     11.47106
_cell_angle_alpha  77.31621
_cell_angle_beta   77.31621
_cell_angle_gamma  90.00000
_cell_volume       276.69403
_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
  Cs1 Cs 0.50000 0.50000 0.00000 1.00000
  Cs2 Cs 0.25000 0.75000 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.75000 0.25000 0.50000 1.00000
  Hf1 Hf 0.74939 0.12500 0.25000 1.00000
  Hf2 Hf 0.00061 0.62500 0.25000 1.00000
  Hf3 Hf 0.37500 0.25061 0.75000 1.00000
  Hf4 Hf 0.87500 0.99939 0.75000 1.00000
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