Ce3VS20

Alexandria ALEX

Alex-ID: agm008243766 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Ce3VS20

Alex-ID

agm008243766

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

636.84

Å³

Cell a

3.8997

Cell b

7.6755

Cell c

21.5651

α angle

90.83

β angle

94.93

γ angle

97.86

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ce3VS20

3.00 · 12.5%

1.00 · 4.2%

20.00 · 83.3%

Energy & Stability

Energy above hull

0.0727

eV/atom

Formation energy

-1.2411

eV/atom

Corrected total energy

-139.2555

Raw total energy

-125.9862

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

4.1815

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB3C20_7_spg1

Decomposition

V2S9 CeS13 CeS3

Computed at

2025-01-19 11:48:26

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: agm008243766).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm008243766
data_agm008243766
_cell_length_a     3.89970
_cell_length_b     7.67552
_cell_length_c     21.56509
_cell_angle_alpha  90.82908
_cell_angle_beta   94.93401
_cell_angle_gamma  97.85571
_cell_volume       636.83928
_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
  Ce1 Ce 0.37525 0.60291 0.53518 1.00000
  Ce2 Ce 0.74663 0.42030 0.28244 1.00000
  Ce3 Ce 0.82454 0.39212 0.76208 1.00000
  V1 V 0.23020 0.55184 0.99860 1.00000
  S1 S 0.78307 0.73611 0.03034 1.00000
  S2 S 0.96555 0.83926 0.58793 1.00000
  S3 S 0.15444 0.20739 0.22265 1.00000
  S4 S 0.23911 0.15093 0.71893 1.00000
  S5 S 0.49459 0.78626 0.95124 1.00000
  S6 S 0.91478 0.83769 0.49244 1.00000
  S7 S 0.20158 0.17326 0.31717 1.00000
  S8 S 0.29533 0.16840 0.81456 1.00000
  S9 S 0.30828 0.66986 0.23449 1.00000
  S10 S 0.36001 0.62794 0.71572 1.00000
  S11 S 0.67741 0.34707 0.98033 1.00000
  S12 S 0.76719 0.37075 0.47279 1.00000
  S13 S 0.19953 0.43295 0.09683 1.00000
  S14 S 0.55013 0.25422 0.54909 1.00000
  S15 S 0.55657 0.58239 0.16140 1.00000
  S16 S 0.83262 0.42192 0.61757 1.00000
  S17 S 0.93646 0.45571 0.90849 1.00000
  S18 S 0.25675 0.59038 0.38812 1.00000
  S19 S 0.91541 0.73792 0.35039 1.00000
  S20 S 0.41457 0.64242 0.81119 1.00000

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