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ScVZn

Alexandria ALEX

Alex-ID: agm002017685 · Space group: Imm2 (#44)

Basic Information

Formula
ScVZn
Alex-ID
agm002017685
Elements
3
Sites
12
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
212.50
ų
Cell a
4.4603
Å
Cell b
6.3668
Å
Cell c
7.4830
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScVZn
Sc
4.00 · 33.3%
V
4.00 · 33.3%
Zn
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2900
eV/atom
Formation energy
0.0423
eV/atom
Corrected total energy
-66.4063
eV
Raw total energy
-66.4062
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
10.3073
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC_2903_spg44

Decomposition

V ScZn

Computed at

2021-11-13 05:22:55.609512

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: agm002017685).

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 agm002017685
data_agm002017685
_cell_length_a     4.46035
_cell_length_b     6.36680
_cell_length_c     7.48297
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       212.50232
_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 0.00000 0.00000 0.67254 1.00000
  Sc2 Sc 0.50000 0.50000 0.17254 1.00000
  Sc3 Sc 0.00000 0.50000 0.57758 1.00000
  Sc4 Sc 0.50000 0.00000 0.07758 1.00000
  V1 V 0.00000 0.83845 0.29447 1.00000
  V2 V 0.00000 0.16155 0.29447 1.00000
  V3 V 0.50000 0.33845 0.79447 1.00000
  V4 V 0.50000 0.66155 0.79447 1.00000
  Zn1 Zn 0.00000 0.70683 0.96308 1.00000
  Zn2 Zn 0.00000 0.29317 0.96308 1.00000
  Zn3 Zn 0.50000 0.20683 0.46308 1.00000
  Zn4 Zn 0.50000 0.79317 0.46308 1.00000
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