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Zr2Sc7In3

Alexandria ALEX

Alex-ID: agm005633752 · Space group: P2/m (#10)

Basic Information

Formula
Zr2Sc7In3
Alex-ID
agm005633752
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
281.23
ų
Cell a
3.1702
Å
Cell b
5.1699
Å
Cell c
17.4944
Å
α angle
101.23
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Sc7In3
Zr
2.00 · 16.7%
Sc
7.00 · 58.3%
In
3.00 · 25.0%

Energy & Stability

Energy above hull
0.2007
eV/atom
Formation energy
-0.0832
eV/atom
Corrected total energy
-70.7241
eV
Raw total energy
-70.7241
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
12.8299
Total magnetisation
0.5333
μB

Additional Information

Prototype ID

A2B3C7_103_spg10

Decomposition

Zr5Sc Sc3In Sc2In

Computed at

2023-06-13 17:29:21.744614

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: agm005633752).

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 agm005633752
data_agm005633752
_cell_length_a     3.17019
_cell_length_b     5.16987
_cell_length_c     17.49444
_cell_angle_alpha  101.23421
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       281.23036
_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 0.61536 0.29502 1.00000
  Zr2 Zr 0.50000 0.38464 0.70498 1.00000
  Sc1 Sc 0.50000 0.95153 0.80326 1.00000
  Sc2 Sc 0.50000 0.04847 0.19674 1.00000
  Sc3 Sc 0.50000 0.72017 0.45458 1.00000
  Sc4 Sc 0.50000 0.27983 0.54542 1.00000
  Sc5 Sc 0.00000 0.00000 0.00000 1.00000
  Sc6 Sc 0.00000 0.48943 0.85502 1.00000
  Sc7 Sc 0.00000 0.51057 0.14498 1.00000
  In1 In 0.00000 0.83267 0.62571 1.00000
  In2 In 0.00000 0.16733 0.37429 1.00000
  In3 In 0.50000 0.50000 0.00000 1.00000
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