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Sc2CrAs2

Alexandria ALEX

Alex-ID: agm003013205 · Space group: P4/mbm (#127)

Basic Information

Formula
Sc2CrAs2
Alex-ID
agm003013205
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
183.08
ų
Cell a
6.9292
Å
Cell b
6.9292
Å
Cell c
3.8130
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2CrAs2
Sc
4.00 · 40.0%
Cr
2.00 · 20.0%
As
4.00 · 40.0%

Energy & Stability

Energy above hull
0.3285
eV/atom
Formation energy
-0.7737
eV/atom
Corrected total energy
-70.9084
eV
Raw total energy
-70.9084
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.6746
Total magnetisation
6.6322
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

Cr ScAs

Computed at

2017-02-01 11:23:35

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: agm003013205).

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 agm003013205
data_agm003013205
_cell_length_a     6.92917
_cell_length_b     6.92917
_cell_length_c     3.81305
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       183.07726
_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
  Sc1 Sc 0.15796 0.65796 0.50000 1.00000
  Sc2 Sc 0.65796 0.84204 0.50000 1.00000
  Sc3 Sc 0.84204 0.34204 0.50000 1.00000
  Sc4 Sc 0.34204 0.15796 0.50000 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Cr2 Cr 0.50000 0.50000 0.00000 1.00000
  As1 As 0.34851 0.84851 0.00000 1.00000
  As2 As 0.84851 0.65149 0.00000 1.00000
  As3 As 0.65149 0.15149 0.00000 1.00000
  As4 As 0.15149 0.34851 0.00000 1.00000
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