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Zr3Sc(InC)2

Alexandria ALEX

Alex-ID: agm019731273 · Space group: P3m1 (#156)

Alexandria Database API

Basic Information

Formula
Zr3Sc(InC)2
Alex-ID
agm019731273
Elements
4
Sites
8
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
149.37
ų
Cell a
3.3691
Å
Cell b
3.3691
Å
Cell c
15.1953
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3Sc(InC)2
Zr
3.00 · 37.5%
Sc
1.00 · 12.5%
In
2.00 · 25.0%
C
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0325
eV/atom
Formation energy
-0.6446
eV/atom
Corrected total energy
-61.1202
eV
Raw total energy
-61.1202
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6697
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D3_27_spg156

Decomposition

ScIn2 Zr3InC2 Zr2InC Sc3InC

Computed at

2025-07-01 16:38:19

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: agm019731273).

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 agm019731273
data_agm019731273
_cell_length_a     3.36908
_cell_length_b     3.36908
_cell_length_c     15.19530
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       149.36996
_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 0.66667 0.33333 0.58129 1.00000
  Zr2 Zr 0.66667 0.33333 0.91728 1.00000
  Zr3 Zr 0.00000 0.00000 0.08114 1.00000
  Sc1 Sc 0.00000 0.00000 0.41861 1.00000
  In1 In 0.00000 0.00000 0.74992 1.00000
  In2 In 0.66667 0.33333 0.25007 1.00000
  C1 C 0.33333 0.66667 0.50252 1.00000
  C2 C 0.33333 0.66667 0.99917 1.00000
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