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HfTaSe

Alexandria ALEX

Alex-ID: agm002018797 · Space group: P1 (#1)

Basic Information

Formula
HfTaSe
Alex-ID
agm002018797
Elements
3
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
116.18
ų
Cell a
3.2607
Å
Cell b
5.7661
Å
Cell c
6.4111
Å
α angle
76.41
°
β angle
82.58
°
γ angle
87.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfTaSe
Hf
2.00 · 33.3%
Ta
2.00 · 33.3%
Se
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3018
eV/atom
Formation energy
-0.4839
eV/atom
Corrected total energy
-53.4966
eV
Raw total energy
-53.4966
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0850
eV
DOS at Fermi level
2.7656
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_1392_spg8

Decomposition

Ta HfSe

Computed at

2021-11-13 06:10:31.187980

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: agm002018797).

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 agm002018797
data_agm002018797
_cell_length_a     3.26074
_cell_length_b     5.76606
_cell_length_c     6.41106
_cell_angle_alpha  76.40870
_cell_angle_beta   82.58304
_cell_angle_gamma  87.86395
_cell_volume       116.17950
_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 0.24396 0.39510 0.18420 1.00000
  Hf2 Hf 0.62324 0.74142 0.80391 1.00000
  Ta1 Ta 0.09797 0.23076 0.80556 1.00000
  Ta2 Ta 0.77193 0.90068 0.18279 1.00000
  Se1 Se 0.67408 0.48228 0.50111 1.00000
  Se2 Se 0.18747 0.98538 0.48831 1.00000
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