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HfSc2(CrC2)2

Alexandria ALEX

Alex-ID: agm004560469 · Space group: C2/m (#12)

Basic Information

Formula
HfSc2(CrC2)2
Alex-ID
agm004560469
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
101.38
ų
Cell a
3.1791
Å
Cell b
6.4389
Å
Cell c
5.4452
Å
α angle
109.53
°
β angle
90.00
°
γ angle
104.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfSc2(CrC2)2
Hf
1.00 · 11.1%
Sc
2.00 · 22.2%
Cr
2.00 · 22.2%
C
4.00 · 44.4%

Energy & Stability

Energy above hull
0.2561
eV/atom
Formation energy
-0.2842
eV/atom
Corrected total energy
-81.3167
eV
Raw total energy
-81.3167
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0453
eV
DOS at Fermi level
5.7722
Total magnetisation
0.0021
μB

Additional Information

Prototype ID

AB2C2D4_207_spg12

Decomposition

HfC Sc2Cr2C3

Computed at

2022-06-19 11:14:11.505581

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: agm004560469).

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 agm004560469
data_agm004560469
_cell_length_a     3.17908
_cell_length_b     6.43889
_cell_length_c     5.44523
_cell_angle_alpha  109.52719
_cell_angle_beta   90.00000
_cell_angle_gamma  104.29210
_cell_volume       101.38378
_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 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.85749 0.71498 0.45795 1.00000
  Sc2 Sc 0.14251 0.28502 0.54205 1.00000
  Cr1 Cr 0.32848 0.65695 0.01937 1.00000
  Cr2 Cr 0.67152 0.34305 0.98063 1.00000
  C1 C 0.78347 0.56694 0.78609 1.00000
  C2 C 0.21653 0.43306 0.21391 1.00000
  C3 C 0.48169 0.96337 0.35325 1.00000
  C4 C 0.51831 0.03663 0.64675 1.00000
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