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HfScTc

Alexandria ALEX

Alex-ID: agm002017465 · Space group: Cm (#8)

Basic Information

Formula
HfScTc
Alex-ID
agm002017465
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
229.54
ų
Cell a
5.8216
Å
Cell b
4.6453
Å
Cell c
10.1438
Å
α angle
90.00
°
β angle
123.20
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfScTc
Hf
4.00 · 33.3%
Sc
4.00 · 33.3%
Tc
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0879
eV/atom
Formation energy
-0.2273
eV/atom
Corrected total energy
-109.3315
eV
Raw total energy
-109.3315
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0703
eV
DOS at Fermi level
9.0769
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_6394_spg12

Decomposition

Sc HfTc

Computed at

2021-11-13 05:10:25.963695

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: agm002017465).

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 agm002017465
data_agm002017465
_cell_length_a     5.82164
_cell_length_b     4.64533
_cell_length_c     10.14378
_cell_angle_alpha  90.00000
_cell_angle_beta   123.20010
_cell_angle_gamma  90.00000
_cell_volume       229.54310
_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 0.54785 0.00000 0.51874 1.00000
  Hf2 Hf 0.54785 0.50000 0.01874 1.00000
  Hf3 Hf 0.73147 0.00000 0.87631 1.00000
  Hf4 Hf 0.73147 0.50000 0.37631 1.00000
  Sc1 Sc 0.34460 0.00000 0.15940 1.00000
  Sc2 Sc 0.34460 0.50000 0.65940 1.00000
  Sc3 Sc 0.16178 0.00000 0.80189 1.00000
  Sc4 Sc 0.16178 0.50000 0.30189 1.00000
  Tc1 Tc 0.85505 0.00000 0.18309 1.00000
  Tc2 Tc 0.85505 0.50000 0.68309 1.00000
  Tc3 Tc 0.01671 0.00000 0.48055 1.00000
  Tc4 Tc 0.01671 0.50000 0.98055 1.00000
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