V3B100

Alexandria ALEX

Alex-ID: agm005248792 · Space group: P222 (#16)

Alexandria Database API

Basic Information

Formula

V3B100

Alex-ID

agm005248792

Elements

Sites

103

Space group

P222 (#16)

Crystal system

orthorhombic

Volume

783.51

Å³

Cell a

4.9877

Cell b

8.8593

Cell c

17.7316

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

V3B100

3.00 · 2.9%

100.00 · 97.1%

Energy & Stability

Energy above hull

0.0317

eV/atom

Formation energy

-0.0329

eV/atom

Corrected total energy

-698.4925

Raw total energy

-698.4925

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

19.2576

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A3B100_0_spg16

Decomposition

VB2 B

Computed at

2024-10-20 14:37:18

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: agm005248792).

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…

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005248792
data_agm005248792
_cell_length_a     4.98768
_cell_length_b     8.85930
_cell_length_c     17.73155
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       783.50975
_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
  V1 V 0.50000 0.50000 0.25093 1.00000
  V2 V 0.50000 0.50000 0.74907 1.00000
  V3 V 0.00000 0.00000 0.00000 1.00000
  B1 B 0.41215 0.41499 0.13220 1.00000
  B2 B 0.41655 0.41471 0.63305 1.00000
  B3 B 0.41655 0.58529 0.36695 1.00000
  B4 B 0.41215 0.58501 0.86780 1.00000
  B5 B 0.09090 0.91994 0.38505 1.00000
  B6 B 0.08583 0.91445 0.88218 1.00000
  B7 B 0.08583 0.08555 0.11782 1.00000
  B8 B 0.09090 0.08006 0.61495 1.00000
  B9 B 0.58785 0.58501 0.13220 1.00000
  B10 B 0.58345 0.58529 0.63305 1.00000
  B11 B 0.58345 0.41471 0.36695 1.00000
  B12 B 0.58785 0.41499 0.86780 1.00000
  B13 B 0.90910 0.08006 0.38505 1.00000
  B14 B 0.91417 0.08555 0.88218 1.00000
  B15 B 0.91417 0.91445 0.11782 1.00000
  B16 B 0.90910 0.91994 0.61495 1.00000
  B17 B 0.59008 0.73523 0.20719 1.00000
  B18 B 0.58102 0.73433 0.70769 1.00000
  B19 B 0.58102 0.26567 0.29231 1.00000
  B20 B 0.59008 0.26477 0.79281 1.00000
  B21 B 0.90917 0.22982 0.45995 1.00000
  B22 B 0.91406 0.23536 0.95725 1.00000
  B23 B 0.91406 0.76464 0.04275 1.00000
  B24 B 0.90917 0.77018 0.54005 1.00000
  B25 B 0.40992 0.26477 0.20719 1.00000
  B26 B 0.41898 0.26567 0.70769 1.00000
  B27 B 0.41898 0.73433 0.29231 1.00000
  B28 B 0.40992 0.73523 0.79281 1.00000
  B29 B 0.09083 0.77018 0.45995 1.00000
  B30 B 0.08594 0.76464 0.95725 1.00000
  B31 B 0.08594 0.23536 0.04275 1.00000
  B32 B 0.09083 0.22982 0.54005 1.00000
  B33 B 0.12337 0.37388 0.18664 1.00000
  B34 B 0.13007 0.37287 0.68661 1.00000
  B35 B 0.13007 0.62713 0.31339 1.00000
  B36 B 0.12337 0.62612 0.81336 1.00000
  B37 B 0.39207 0.87070 0.43496 1.00000
  B38 B 0.37337 0.87357 0.93673 1.00000
  B39 B 0.37337 0.12643 0.06327 1.00000
  B40 B 0.39207 0.12930 0.56504 1.00000
  B41 B 0.87663 0.62612 0.18664 1.00000
  B42 B 0.86993 0.62713 0.68661 1.00000
  B43 B 0.86993 0.37287 0.31339 1.00000
  B44 B 0.87663 0.37388 0.81336 1.00000
  B45 B 0.60793 0.12930 0.43496 1.00000
  B46 B 0.62663 0.12643 0.93673 1.00000
  B47 B 0.62663 0.87357 0.06327 1.00000
  B48 B 0.60793 0.87070 0.56504 1.00000
  B49 B 0.00000 0.50000 0.25086 1.00000
  B50 B 0.00000 0.50000 0.74914 1.00000
  B51 B 0.50000 0.00000 0.00000 1.00000
  B52 B 0.50000 0.00000 0.50000 1.00000
  B53 B 0.09396 0.41577 0.08678 1.00000
  B54 B 0.09846 0.41400 0.58660 1.00000
  B55 B 0.09846 0.58600 0.41340 1.00000
  B56 B 0.09396 0.58423 0.91322 1.00000
  B57 B 0.40722 0.91485 0.33604 1.00000
  B58 B 0.40446 0.91584 0.83690 1.00000
  B59 B 0.40446 0.08416 0.16310 1.00000
  B60 B 0.40722 0.08515 0.66396 1.00000
  B61 B 0.90604 0.58423 0.08678 1.00000
  B62 B 0.90154 0.58600 0.58660 1.00000
  B63 B 0.90154 0.41400 0.41340 1.00000
  B64 B 0.90604 0.41577 0.91322 1.00000
  B65 B 0.59278 0.08515 0.33604 1.00000
  B66 B 0.59554 0.08416 0.83690 1.00000
  B67 B 0.59554 0.91584 0.16310 1.00000
  B68 B 0.59278 0.91485 0.66396 1.00000
  B69 B 0.91006 0.82541 0.20839 1.00000
  B70 B 0.89832 0.82753 0.70677 1.00000
  B71 B 0.89832 0.17247 0.29323 1.00000
  B72 B 0.91006 0.17459 0.79161 1.00000
  B73 B 0.59358 0.32806 0.45731 1.00000
  B74 B 0.59500 0.32599 0.95798 1.00000
  B75 B 0.59500 0.67401 0.04202 1.00000
  B76 B 0.59358 0.67194 0.54269 1.00000
  B77 B 0.08994 0.17459 0.20839 1.00000
  B78 B 0.10168 0.17247 0.70677 1.00000
  B79 B 0.10168 0.82753 0.29323 1.00000
  B80 B 0.08994 0.82541 0.79161 1.00000
  B81 B 0.40642 0.67194 0.45731 1.00000
  B82 B 0.40500 0.67401 0.95798 1.00000
  B83 B 0.40500 0.32599 0.04202 1.00000
  B84 B 0.40642 0.32806 0.54269 1.00000
  B85 B 0.91645 0.25753 0.12858 1.00000
  B86 B 0.92828 0.25396 0.62704 1.00000
  B87 B 0.92828 0.74604 0.37296 1.00000
  B88 B 0.91645 0.74247 0.87142 1.00000
  B89 B 0.58731 0.75739 0.37875 1.00000
  B90 B 0.58053 0.75727 0.87852 1.00000
  B91 B 0.58053 0.24273 0.12148 1.00000
  B92 B 0.58731 0.24261 0.62125 1.00000
  B93 B 0.08355 0.74247 0.12858 1.00000
  B94 B 0.07172 0.74604 0.62704 1.00000
  B95 B 0.07172 0.25396 0.37296 1.00000
  B96 B 0.08355 0.25753 0.87142 1.00000
  B97 B 0.41269 0.24261 0.37875 1.00000
  B98 B 0.41947 0.24273 0.87852 1.00000
  B99 B 0.41947 0.75727 0.12148 1.00000
  B100 B 0.41269 0.75739 0.62125 1.00000

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