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ZrSc2Co3

Alexandria ALEX

Alex-ID: agm034998227 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
ZrSc2Co3
Alex-ID
agm034998227
Elements
3
Sites
24
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
376.37
ų
Cell a
13.7392
Å
Cell b
13.7392
Å
Cell c
4.4642
Å
α angle
90.00
°
β angle
90.00
°
γ angle
153.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrSc2Co3
Zr
4.00 · 16.7%
Sc
8.00 · 33.3%
Co
12.00 · 50.0%

Energy & Stability

Energy above hull
0.0005
eV/atom
Formation energy
-0.3517
eV/atom
Corrected total energy
-178.7703
eV
Raw total energy
-178.7703
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
8.9086
Total magnetisation
5.4312
μB

Additional Information

Prototype ID

AB2C3_2913_spg63

Decomposition

ZrSc2Co3

Computed at

2024-12-29 22:49:21

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: agm034998227).

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 agm034998227
data_agm034998227
_cell_length_a     13.73915
_cell_length_b     13.73915
_cell_length_c     4.46425
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  153.47219
_cell_volume       376.37272
_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 0.79125 0.20875 0.75000 1.00000
  Zr2 Zr 0.20875 0.79125 0.25000 1.00000
  Zr3 Zr 0.04284 0.95716 0.25000 1.00000
  Zr4 Zr 0.95716 0.04284 0.75000 1.00000
  Sc1 Sc 0.87447 0.12553 0.25000 1.00000
  Sc2 Sc 0.29320 0.70680 0.75000 1.00000
  Sc3 Sc 0.70680 0.29320 0.25000 1.00000
  Sc4 Sc 0.12553 0.87447 0.75000 1.00000
  Sc5 Sc 0.62457 0.37543 0.75000 1.00000
  Sc6 Sc 0.54173 0.45827 0.25000 1.00000
  Sc7 Sc 0.45827 0.54173 0.75000 1.00000
  Sc8 Sc 0.37543 0.62457 0.25000 1.00000
  Co1 Co 0.03833 0.45681 0.25000 1.00000
  Co2 Co 0.54319 0.96167 0.25000 1.00000
  Co3 Co 0.96167 0.54319 0.75000 1.00000
  Co4 Co 0.45681 0.03833 0.75000 1.00000
  Co5 Co 0.87843 0.62820 0.25000 1.00000
  Co6 Co 0.37180 0.12157 0.25000 1.00000
  Co7 Co 0.28548 0.20399 0.75000 1.00000
  Co8 Co 0.79601 0.71452 0.75000 1.00000
  Co9 Co 0.71452 0.79601 0.25000 1.00000
  Co10 Co 0.20399 0.28548 0.25000 1.00000
  Co11 Co 0.12157 0.37180 0.75000 1.00000
  Co12 Co 0.62820 0.87843 0.75000 1.00000
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