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Zr4Sc2In3

Alexandria ALEX

Alex-ID: agm005643191 · Space group: C2/m (#12)

Basic Information

Formula
Zr4Sc2In3
Alex-ID
agm005643191
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
203.99
ų
Cell a
4.3717
Å
Cell b
5.7296
Å
Cell c
9.5892
Å
α angle
68.60
°
β angle
90.00
°
γ angle
112.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr4Sc2In3
Zr
4.00 · 44.4%
Sc
2.00 · 22.2%
In
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0735
eV/atom
Formation energy
-0.2316
eV/atom
Corrected total energy
-57.2494
eV
Raw total energy
-57.2494
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.5480
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1067_spg12

Decomposition

Zr3In Sc2In ScIn

Computed at

2023-06-28 04:42:57.661043

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: agm005643191).

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 agm005643191
data_agm005643191
_cell_length_a     4.37167
_cell_length_b     5.72960
_cell_length_c     9.58919
_cell_angle_alpha  68.60013
_cell_angle_beta   90.00000
_cell_angle_gamma  112.42655
_cell_volume       203.99484
_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 0.66560 0.33121 0.10655 1.00000
  Zr2 Zr 0.00440 0.00880 0.66733 1.00000
  Zr3 Zr 0.99560 0.99120 0.33267 1.00000
  Zr4 Zr 0.33440 0.66879 0.89345 1.00000
  Sc1 Sc 0.32509 0.65018 0.23211 1.00000
  Sc2 Sc 0.67491 0.34982 0.76789 1.00000
  In1 In 0.34092 0.68184 0.55918 1.00000
  In2 In 0.00000 0.00000 0.00000 1.00000
  In3 In 0.65908 0.31816 0.44082 1.00000
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