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HfSc2As3

Alexandria ALEX

Alex-ID: agm017646451 · Space group: C2/m (#12)

Basic Information

Formula
HfSc2As3
Alex-ID
agm017646451
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
243.54
ų
Cell a
6.6817
Å
Cell b
6.6817
Å
Cell c
6.6846
Å
α angle
80.46
°
β angle
80.46
°
γ angle
120.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfSc2As3
Hf
2.00 · 16.7%
Sc
4.00 · 33.3%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0031
eV/atom
Formation energy
-1.2693
eV/atom
Corrected total energy
-88.3618
eV
Raw total energy
-88.3618
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
3.1363
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_23_spg12

Decomposition

HfSc3As4 HfAs

Computed at

2024-11-01 04:43:25.118297

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: agm017646451).

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 agm017646451
data_agm017646451
_cell_length_a     6.68166
_cell_length_b     6.68166
_cell_length_c     6.68463
_cell_angle_alpha  80.45626
_cell_angle_beta   80.45626
_cell_angle_gamma  120.09860
_cell_volume       243.53947
_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 0.33352 0.66648 0.50000 1.00000
  Hf2 Hf 0.66648 0.33352 0.50000 1.00000
  Sc1 Sc 0.50000 0.50000 0.00000 1.00000
  Sc2 Sc 0.00000 0.00000 0.50000 1.00000
  Sc3 Sc 0.16589 0.83411 0.00000 1.00000
  Sc4 Sc 0.83411 0.16589 0.00000 1.00000
  As1 As 0.25131 0.25131 0.74864 1.00000
  As2 As 0.74869 0.74869 0.25136 1.00000
  As3 As 0.91699 0.58275 0.74900 1.00000
  As4 As 0.58275 0.91699 0.74900 1.00000
  As5 As 0.41725 0.08301 0.25100 1.00000
  As6 As 0.08301 0.41725 0.25100 1.00000
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