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ZrSc3

Alexandria ALEX

Alex-ID: agm003296115 · Space group: P2_1/m (#11)

Basic Information

Formula
ZrSc3
Alex-ID
agm003296115
Elements
2
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
192.60
ų
Cell a
3.2761
Å
Cell b
7.7097
Å
Cell c
7.6669
Å
α angle
84.03
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrSc3
Zr
2.00 · 25.0%
Sc
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0091
eV/atom
Formation energy
-0.0094
eV/atom
Corrected total energy
-55.1606
eV
Raw total energy
-55.1606
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
14.8683
Total magnetisation
0.0119
μB

Additional Information

Prototype ID

AB3_1760_spg11

Decomposition

ZrSc2 Sc

Computed at

2022-01-17 10:19:00.471838

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: agm003296115).

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 agm003296115
data_agm003296115
_cell_length_a     3.27606
_cell_length_b     7.70973
_cell_length_c     7.66687
_cell_angle_alpha  84.02853
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       192.59520
_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 0.25000 0.41448 0.66289 1.00000
  Zr2 Zr 0.75000 0.58552 0.33711 1.00000
  Sc1 Sc 0.75000 0.17266 0.41846 1.00000
  Sc2 Sc 0.75000 0.08623 0.83097 1.00000
  Sc3 Sc 0.75000 0.66354 0.91836 1.00000
  Sc4 Sc 0.25000 0.82734 0.58154 1.00000
  Sc5 Sc 0.25000 0.91377 0.16903 1.00000
  Sc6 Sc 0.25000 0.33646 0.08164 1.00000
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