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ScVCr

Alexandria ALEX

Alex-ID: agm002017609 · Space group: Cm (#8)

Basic Information

Formula
ScVCr
Alex-ID
agm002017609
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
192.77
ų
Cell a
5.6665
Å
Cell b
4.3091
Å
Cell c
9.5451
Å
α angle
90.00
°
β angle
124.20
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScVCr
Sc
4.00 · 33.3%
V
4.00 · 33.3%
Cr
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2904
eV/atom
Formation energy
0.2316
eV/atom
Corrected total energy
-97.5150
eV
Raw total energy
-97.5150
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0123
eV
DOS at Fermi level
13.0385
Total magnetisation
2.9355
μB

Additional Information

Prototype ID

ABC_6394_spg12

Decomposition

VCr Sc

Computed at

2021-11-13 05:58:34.223038

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: agm002017609).

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 agm002017609
data_agm002017609
_cell_length_a     5.66646
_cell_length_b     4.30910
_cell_length_c     9.54505
_cell_angle_alpha  90.00000
_cell_angle_beta   124.19782
_cell_angle_gamma  90.00000
_cell_volume       192.76829
_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 0.69007 0.00000 0.59450 1.00000
  Sc2 Sc 0.69007 0.50000 0.09450 1.00000
  Sc3 Sc 0.51312 0.00000 0.24587 1.00000
  Sc4 Sc 0.51312 0.50000 0.74587 1.00000
  V1 V 0.13074 0.00000 0.54763 1.00000
  V2 V 0.13074 0.50000 0.04763 1.00000
  V3 V 0.90324 0.00000 0.95837 1.00000
  V4 V 0.90324 0.50000 0.45837 1.00000
  Cr1 Cr 0.30120 0.00000 0.88516 1.00000
  Cr2 Cr 0.30120 0.50000 0.38516 1.00000
  Cr3 Cr 0.05628 0.00000 0.26684 1.00000
  Cr4 Cr 0.05628 0.50000 0.76684 1.00000
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