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Sc(V2B)4

Alexandria ALEX

Alex-ID: agm097646964 · Space group: Pm (#6)

Basic Information

Formula
Sc(V2B)4
Alex-ID
agm097646964
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
149.75
ų
Cell a
3.0980
Å
Cell b
7.5745
Å
Cell c
7.8593
Å
α angle
54.29
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc(V2B)4
Sc
1.00 · 7.7%
V
8.00 · 61.5%
B
4.00 · 30.8%

Energy & Stability

Energy above hull
0.2421
eV/atom
Formation energy
-0.3136
eV/atom
Corrected total energy
-110.0672
eV
Raw total energy
-110.0672
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4370
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_785_spg1

Decomposition

V3B2 Sc V

Computed at

2025-06-02 10:30:17

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: agm097646964).

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 agm097646964
data_agm097646964
_cell_length_a     3.09804
_cell_length_b     7.57448
_cell_length_c     7.85926
_cell_angle_alpha  54.28965
_cell_angle_beta   90.00235
_cell_angle_gamma  90.00283
_cell_volume       149.74964
_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 0.26912 0.85042 0.04686 1.00000
  V1 V 0.26929 0.18394 0.36461 1.00000
  V2 V 0.26933 0.60399 0.93665 1.00000
  V3 V 0.76923 0.52879 0.70353 1.00000
  V4 V 0.26919 0.27630 0.64123 1.00000
  V5 V 0.76923 0.93510 0.29658 1.00000
  V6 V 0.76923 0.49453 0.33755 1.00000
  V7 V 0.26923 0.23661 0.00542 1.00000
  V8 V 0.76927 0.93813 0.66480 1.00000
  B1 B 0.76919 0.15078 0.87470 1.00000
  B2 B 0.76926 0.34997 0.12604 1.00000
  B3 B 0.26920 0.64987 0.44298 1.00000
  B4 B 0.26923 0.80158 0.55905 1.00000
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