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ZrScZn3Cr8

Alexandria ALEX

Alex-ID: agm010509211 · Space group: Imm2 (#44)

Basic Information

Formula
ZrScZn3Cr8
Alex-ID
agm010509211
Elements
4
Sites
13
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
181.82
ų
Cell a
6.5536
Å
Cell b
6.5536
Å
Cell c
6.5536
Å
α angle
135.80
°
β angle
97.74
°
γ angle
98.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrScZn3Cr8
Zr
1.00 · 7.7%
Sc
1.00 · 7.7%
Zn
3.00 · 23.1%
Cr
8.00 · 61.5%

Energy & Stability

Energy above hull
0.2768
eV/atom
Formation energy
0.1507
eV/atom
Corrected total energy
-93.7420
eV
Raw total energy
-93.7420
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.9109
Total magnetisation
0.0010
μB

Additional Information

Prototype ID

ABC3D8_52_spg44

Decomposition

ZrScZn4 ZrZn ScZn Cr

Computed at

2024-06-01 15:31:10.887410

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: agm010509211).

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 agm010509211
data_agm010509211
_cell_length_a     6.55362
_cell_length_b     6.55362
_cell_length_c     6.55362
_cell_angle_alpha  135.79678
_cell_angle_beta   97.74154
_cell_angle_gamma  98.53560
_cell_volume       181.82118
_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 0.91714 0.50000 0.41714 1.00000
  Sc1 Sc 0.53607 0.50000 0.03607 1.00000
  Zn1 Zn 0.81269 0.83109 0.98160 1.00000
  Zn2 Zn 0.15051 0.16891 0.98160 1.00000
  Zn3 Zn 0.22690 0.50000 0.72690 1.00000
  Cr1 Cr 0.31615 0.83674 0.47940 1.00000
  Cr2 Cr 0.64266 0.16326 0.47940 1.00000
  Cr3 Cr 0.72718 0.00000 0.72718 1.00000
  Cr4 Cr 0.25607 0.00000 0.25607 1.00000
  Cr5 Cr 0.97269 0.99125 0.47584 1.00000
  Cr6 Cr 0.97269 0.49685 0.98144 1.00000
  Cr7 Cr 0.48459 0.00875 0.98144 1.00000
  Cr8 Cr 0.48459 0.50315 0.47584 1.00000
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