Navigation

HEAS Data Platform · Materials Science Database

ZrSc2(InCu)3

Alexandria ALEX

Alex-ID: agm031823462 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
ZrSc2(InCu)3
Alex-ID
agm031823462
Elements
4
Sites
9
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
169.55
ų
Cell a
7.4149
Å
Cell b
7.4149
Å
Cell c
3.5737
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrSc2(InCu)3
Zr
1.00 · 11.1%
Sc
2.00 · 22.2%
In
3.00 · 33.3%
Cu
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0119
eV/atom
Formation energy
-0.2920
eV/atom
Corrected total energy
-44.6280
eV
Raw total energy
-44.6280
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0284
eV
DOS at Fermi level
4.1228
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_28_spg189

Decomposition

ZrSc(InCu2)2 Zr2In3 ScInCu Zr2InCu2

Computed at

2024-11-13 14:19:39.794260

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: agm031823462).

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 agm031823462
data_agm031823462
_cell_length_a     7.41487
_cell_length_b     7.41487
_cell_length_c     3.57372
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.35116
_cell_volume       169.55500
_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 0.39756 0.39756 0.00000 1.00000
  Sc1 Sc 0.59985 0.99866 0.00000 1.00000
  Sc2 Sc 0.99866 0.59985 0.00000 1.00000
  In1 In 0.73243 0.73243 0.50000 1.00000
  In2 In 0.26807 0.00000 0.50000 1.00000
  In3 In 0.00000 0.26807 0.50000 1.00000
  Cu1 Cu 0.66814 0.33322 0.50000 1.00000
  Cu2 Cu 0.33322 0.66814 0.50000 1.00000
  Cu3 Cu 0.00217 0.00217 0.00000 1.00000
Get direct link