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HfTaSe

Alexandria ALEX

Alex-ID: agm002018786 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
HfTaSe
Alex-ID
agm002018786
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
225.26
ų
Cell a
6.7506
Å
Cell b
3.4531
Å
Cell c
9.8685
Å
α angle
90.00
°
β angle
101.70
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfTaSe
Hf
4.00 · 33.3%
Ta
4.00 · 33.3%
Se
4.00 · 33.3%

Energy & Stability

Energy above hull
0.3744
eV/atom
Formation energy
-0.4113
eV/atom
Corrected total energy
-106.1218
eV
Raw total energy
-106.1218
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0092
eV
DOS at Fermi level
5.1979
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_4993_spg8

Decomposition

Ta HfSe

Computed at

2021-11-13 06:12:46.609782

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: agm002018786).

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 agm002018786
data_agm002018786
_cell_length_a     6.75062
_cell_length_b     3.45310
_cell_length_c     9.86849
_cell_angle_alpha  90.00000
_cell_angle_beta   101.69892
_cell_angle_gamma  90.00000
_cell_volume       225.26154
_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 0.30515 0.00000 0.06643 1.00000
  Hf2 Hf 0.30515 0.50000 0.56643 1.00000
  Hf3 Hf 0.60835 0.00000 0.79650 1.00000
  Hf4 Hf 0.60835 0.50000 0.29650 1.00000
  Ta1 Ta 0.04493 0.00000 0.72076 1.00000
  Ta2 Ta 0.04493 0.50000 0.22076 1.00000
  Ta3 Ta 0.94966 0.00000 0.43135 1.00000
  Ta4 Ta 0.94966 0.50000 0.93135 1.00000
  Se1 Se 0.73124 0.00000 0.09068 1.00000
  Se2 Se 0.73124 0.50000 0.59068 1.00000
  Se3 Se 0.32654 0.00000 0.35569 1.00000
  Se4 Se 0.32654 0.50000 0.85569 1.00000
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