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ScBe9V2

Alexandria ALEX

Alex-ID: agm047446303 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
ScBe9V2
Alex-ID
agm047446303
Elements
3
Sites
24
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
238.87
ų
Cell a
4.4368
Å
Cell b
4.4368
Å
Cell c
14.0115
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScBe9V2
Sc
2.00 · 8.3%
Be
18.00 · 75.0%
V
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0099
eV/atom
Formation energy
-0.2090
eV/atom
Corrected total energy
-121.2250
eV
Raw total energy
-121.2250
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.9433
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C9_13_spg194

Decomposition

Be2V ScBe5

Computed at

2024-09-25 16:23:47.374983

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: agm047446303).

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 agm047446303
data_agm047446303
_cell_length_a     4.43684
_cell_length_b     4.43684
_cell_length_c     14.01154
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       238.87146
_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 0.33333 0.66667 0.75000 1.00000
  Sc2 Sc 0.66667 0.33333 0.25000 1.00000
  Be1 Be 0.00000 0.00000 0.00000 1.00000
  Be2 Be 0.00000 0.00000 0.50000 1.00000
  Be3 Be 0.00000 0.00000 0.25000 1.00000
  Be4 Be 0.00000 0.00000 0.75000 1.00000
  Be5 Be 0.33333 0.66667 0.25000 1.00000
  Be6 Be 0.66667 0.33333 0.75000 1.00000
  Be7 Be 0.16965 0.33929 0.12188 1.00000
  Be8 Be 0.66071 0.83035 0.12188 1.00000
  Be9 Be 0.16965 0.83035 0.12188 1.00000
  Be10 Be 0.83035 0.66071 0.62188 1.00000
  Be11 Be 0.33929 0.16965 0.62188 1.00000
  Be12 Be 0.83035 0.16965 0.62188 1.00000
  Be13 Be 0.33929 0.16965 0.87812 1.00000
  Be14 Be 0.83035 0.66071 0.87812 1.00000
  Be15 Be 0.83035 0.16965 0.87812 1.00000
  Be16 Be 0.66071 0.83035 0.37812 1.00000
  Be17 Be 0.16965 0.33929 0.37812 1.00000
  Be18 Be 0.16965 0.83035 0.37812 1.00000
  V1 V 0.33333 0.66667 0.53220 1.00000
  V2 V 0.66667 0.33333 0.03220 1.00000
  V3 V 0.66667 0.33333 0.46780 1.00000
  V4 V 0.33333 0.66667 0.96780 1.00000
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