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Ba2Hf(TeS)2

Alexandria ALEX

Alex-ID: agm024809778 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ba2Hf(TeS)2
Alex-ID
agm024809778
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
222.94
ų
Cell a
9.5000
Å
Cell b
9.5000
Å
Cell c
9.5000
Å
α angle
149.29
°
β angle
149.29
°
γ angle
43.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Hf(TeS)2
Ba
2.00 · 28.6%
Hf
1.00 · 14.3%
Te
2.00 · 28.6%
S
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.9116
eV/atom
Corrected total energy
-41.7182
eV
Raw total energy
-40.3912
eV

Electronic Structure

Indirect band gap
0.2620
eV
Direct band gap
0.2620
eV
DOS at Fermi level
-0.0216
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_1_spg139

Decomposition

Ba2Hf(TeS)2

Computed at

2024-09-25 04:52:19.955798

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: agm024809778).

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 agm024809778
data_agm024809778
_cell_length_a     9.49999
_cell_length_b     9.49999
_cell_length_c     9.49999
_cell_angle_alpha  149.29249
_cell_angle_beta   149.29249
_cell_angle_gamma  43.98095
_cell_volume       222.93958
_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
  Ba1 Ba 0.36881 0.36881 0.00000 1.00000
  Ba2 Ba 0.63119 0.63119 0.00000 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.16659 0.16659 0.00000 1.00000
  Te2 Te 0.83341 0.83341 0.00000 1.00000
  S1 S 0.00000 0.50000 0.50000 1.00000
  S2 S 0.50000 0.00000 0.50000 1.00000
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