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SrHfTe3

Alexandria ALEX

Alex-ID: agm003148705 · Space group: R-3 (#148)

Basic Information

Formula
SrHfTe3
Alex-ID
agm003148705
Elements
3
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
365.87
ų
Cell a
8.4179
Å
Cell b
8.4179
Å
Cell c
8.4179
Å
α angle
54.32
°
β angle
54.32
°
γ angle
54.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrHfTe3
Sr
2.00 · 20.0%
Te
6.00 · 60.0%
Hf
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1109
eV/atom
Formation energy
-1.0842
eV/atom
Corrected total energy
-52.9783
eV
Raw total energy
-52.9783
eV

Electronic Structure

Indirect band gap
1.0958
eV
Direct band gap
1.2456
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_20_spg148

Decomposition

HfTe2 SrTe

Computed at

2015-10-16 07:59:31

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: agm003148705).

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 agm003148705
data_agm003148705
_cell_length_a     8.41785
_cell_length_b     8.41785
_cell_length_c     8.41785
_cell_angle_alpha  54.31763
_cell_angle_beta   54.31763
_cell_angle_gamma  54.31763
_cell_volume       365.86805
_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
  Sr1 Sr 0.14329 0.14329 0.14329 1.00000
  Sr2 Sr 0.85671 0.85671 0.85671 1.00000
  Te1 Te 0.46838 0.07492 0.69064 1.00000
  Te2 Te 0.07492 0.69064 0.46838 1.00000
  Te3 Te 0.30936 0.53162 0.92508 1.00000
  Te4 Te 0.92508 0.30936 0.53162 1.00000
  Te5 Te 0.53162 0.92508 0.30936 1.00000
  Te6 Te 0.69064 0.46838 0.07492 1.00000
  Hf1 Hf 0.33484 0.33484 0.33484 1.00000
  Hf2 Hf 0.66516 0.66516 0.66516 1.00000
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