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Zr(Sc4C3)2

Alexandria ALEX

Alex-ID: agm072145196 · Space group: P-1 (#2)

Basic Information

Formula
Zr(Sc4C3)2
Alex-ID
agm072145196
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
237.14
ų
Cell a
5.7312
Å
Cell b
5.8344
Å
Cell c
7.5084
Å
α angle
73.96
°
β angle
82.11
°
γ angle
80.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr(Sc4C3)2
Zr
1.00 · 6.7%
Sc
8.00 · 53.3%
C
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0413
eV/atom
Formation energy
-0.4779
eV/atom
Corrected total energy
-121.7123
eV
Raw total energy
-121.7123
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0243
eV
DOS at Fermi level
4.8928
Total magnetisation
1.9641
μB

Additional Information

Prototype ID

AB6C8_203_spg2

Decomposition

Zr(ScC)2 Sc2C Sc4C3

Computed at

2024-10-05 12:42:48.174972

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: agm072145196).

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 agm072145196
data_agm072145196
_cell_length_a     5.73123
_cell_length_b     5.83441
_cell_length_c     7.50838
_cell_angle_alpha  73.96248
_cell_angle_beta   82.10692
_cell_angle_gamma  80.98544
_cell_volume       237.14338
_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
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.33868 0.66801 0.33172 1.00000
  Sc2 Sc 0.66132 0.33199 0.66828 1.00000
  Sc3 Sc 0.76956 0.91794 0.45723 1.00000
  Sc4 Sc 0.43724 0.24843 0.12496 1.00000
  Sc5 Sc 0.10668 0.58053 0.79154 1.00000
  Sc6 Sc 0.23044 0.08206 0.54277 1.00000
  Sc7 Sc 0.56276 0.75157 0.87504 1.00000
  Sc8 Sc 0.89332 0.41947 0.20846 1.00000
  C1 C 0.55236 0.28493 0.39302 1.00000
  C2 C 0.88903 0.95095 0.72808 1.00000
  C3 C 0.21968 0.62238 0.05818 1.00000
  C4 C 0.44764 0.71507 0.60698 1.00000
  C5 C 0.11097 0.04905 0.27192 1.00000
  C6 C 0.78032 0.37762 0.94182 1.00000
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