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ZrSc5As6

Alexandria ALEX

Alex-ID: agm003677537 · Space group: C2/m (#12)

Basic Information

Formula
ZrSc5As6
Alex-ID
agm003677537
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
246.54
ų
Cell a
6.7107
Å
Cell b
6.7115
Å
Cell c
6.7061
Å
α angle
59.97
°
β angle
80.40
°
γ angle
70.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrSc5As6
Zr
1.00 · 8.3%
Sc
5.00 · 41.7%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.3453
eV/atom
Corrected total energy
-84.3011
eV
Raw total energy
-84.3011
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3360
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_83_spg12

Decomposition

ZrSc5As6

Computed at

2022-04-10 02:22:39.952140

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: agm003677537).

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 agm003677537
data_agm003677537
_cell_length_a     6.71073
_cell_length_b     6.71148
_cell_length_c     6.70609
_cell_angle_alpha  59.97344
_cell_angle_beta   80.39744
_cell_angle_gamma  70.52729
_cell_volume       246.54229
_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 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.50000 0.16634 0.66732 1.00000
  Sc2 Sc 0.00000 0.33323 0.33355 1.00000
  Sc3 Sc 0.50000 0.50000 0.00000 1.00000
  Sc4 Sc 0.00000 0.66677 0.66645 1.00000
  Sc5 Sc 0.50000 0.83366 0.33268 1.00000
  As1 As 0.74933 0.08358 0.33408 1.00000
  As2 As 0.25067 0.58233 0.33408 1.00000
  As3 As 0.25024 0.25071 0.00000 1.00000
  As4 As 0.74976 0.74929 0.00000 1.00000
  As5 As 0.74933 0.41767 0.66592 1.00000
  As6 As 0.25067 0.91642 0.66592 1.00000
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