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Zr3Sc2In3

Alexandria ALEX

Alex-ID: agm009793553 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Zr3Sc2In3
Alex-ID
agm009793553
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
180.03
ų
Cell a
4.2320
Å
Cell b
4.4794
Å
Cell c
9.4968
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3Sc2In3
Zr
3.00 · 37.5%
Sc
2.00 · 25.0%
In
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0485
eV/atom
Formation energy
-0.2792
eV/atom
Corrected total energy
-48.8502
eV
Raw total energy
-48.8502
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
9.2507
Total magnetisation
0.3952
μB

Additional Information

Prototype ID

A2B3C3_129_spg47

Decomposition

Zr3In ScIn

Computed at

2024-04-10 15:14:19.489686

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: agm009793553).

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 agm009793553
data_agm009793553
_cell_length_a     4.23201
_cell_length_b     4.47937
_cell_length_c     9.49678
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       180.02787
_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 0.50000 0.00000 0.00000 1.00000
  Zr2 Zr 0.00000 0.50000 0.50000 1.00000
  Zr3 Zr 0.00000 0.50000 0.00000 1.00000
  Sc1 Sc 0.00000 0.00000 0.74382 1.00000
  Sc2 Sc 0.00000 0.00000 0.25618 1.00000
  In1 In 0.50000 0.50000 0.75748 1.00000
  In2 In 0.50000 0.50000 0.24252 1.00000
  In3 In 0.50000 0.00000 0.50000 1.00000
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