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ZrSc4As5

Alexandria ALEX

Alex-ID: agm006102403 · Space group: Immm (#71)

Basic Information

Formula
ZrSc4As5
Alex-ID
agm006102403
Elements
3
Sites
10
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
205.50
ų
Cell a
3.8678
Å
Cell b
5.4750
Å
Cell c
10.2670
Å
α angle
105.46
°
β angle
100.86
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrSc4As5
Zr
1.00 · 10.0%
Sc
4.00 · 40.0%
As
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0053
eV/atom
Formation energy
-1.3367
eV/atom
Corrected total energy
-70.4894
eV
Raw total energy
-70.4894
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8323
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_34_spg71

Decomposition

ZrSc3As4 ZrSc5As6

Computed at

2023-10-18 00:06:35

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: agm006102403).

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 agm006102403
data_agm006102403
_cell_length_a     3.86776
_cell_length_b     5.47503
_cell_length_c     10.26699
_cell_angle_alpha  105.46398
_cell_angle_beta   100.85703
_cell_angle_gamma  90.00000
_cell_volume       205.50335
_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 0.39953 0.39953 0.79905 1.00000
  Sc2 Sc 0.79990 0.79990 0.59981 1.00000
  Sc3 Sc 0.20010 0.20010 0.40019 1.00000
  Sc4 Sc 0.60047 0.60047 0.20095 1.00000
  As1 As 0.60078 0.10078 0.20156 1.00000
  As2 As 0.80024 0.30024 0.60048 1.00000
  As3 As 0.19976 0.69976 0.39952 1.00000
  As4 As 0.00000 0.50000 0.00000 1.00000
  As5 As 0.39922 0.89922 0.79844 1.00000
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