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ScZn2C

Alexandria ALEX

Alex-ID: agm002808628 · Space group: I-42d (#122)

Basic Information

Formula
ScZn2C
Alex-ID
agm002808628
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
118.10
ų
Cell a
7.2065
Å
Cell b
7.2065
Å
Cell c
5.5802
Å
α angle
49.78
°
β angle
49.78
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScZn2C
Sc
2.00 · 25.0%
Zn
4.00 · 50.0%
C
2.00 · 25.0%

Energy & Stability

Energy above hull
0.5425
eV/atom
Formation energy
0.2448
eV/atom
Corrected total energy
-34.2651
eV
Raw total energy
-34.2650
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8793
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Sc3Zn3C ScZn6 C

Computed at

2016-12-14 01:26:14

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: agm002808628).

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 agm002808628
data_agm002808628
_cell_length_a     7.20655
_cell_length_b     7.20655
_cell_length_c     5.58020
_cell_angle_alpha  49.77997
_cell_angle_beta   49.77997
_cell_angle_gamma  90.00000
_cell_volume       118.10333
_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
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Sc2 Sc 0.75000 0.25000 0.50000 1.00000
  Zn1 Zn 0.53607 0.12500 0.25000 1.00000
  Zn2 Zn 0.21393 0.62500 0.25000 1.00000
  Zn3 Zn 0.37500 0.46393 0.75000 1.00000
  Zn4 Zn 0.87500 0.78607 0.75000 1.00000
  C1 C 0.50000 0.50000 0.00000 1.00000
  C2 C 0.25000 0.75000 0.50000 1.00000
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