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BaVAg

Alexandria ALEX

Alex-ID: agm003151069 · Space group: Pnma (#62)

Basic Information

Formula
BaVAg
Alex-ID
agm003151069
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
329.72
ų
Cell a
10.6862
Å
Cell b
3.3087
Å
Cell c
9.3255
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaVAg
Ba
4.00 · 33.3%
Ag
4.00 · 33.3%
V
4.00 · 33.3%

Energy & Stability

Energy above hull
0.7013
eV/atom
Formation energy
0.5192
eV/atom
Corrected total energy
-49.3398
eV
Raw total energy
-49.3398
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0161
eV
DOS at Fermi level
12.9567
Total magnetisation
-0.0046
μB

Additional Information

Prototype ID

ABC_665_spg62

Decomposition

V BaAg

Computed at

2020-06-27 23:24:38

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: agm003151069).

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 agm003151069
data_agm003151069
_cell_length_a     10.68625
_cell_length_b     3.30865
_cell_length_c     9.32552
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       329.72334
_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
  Ba1 Ba 0.81134 0.25000 0.41001 1.00000
  Ba2 Ba 0.68866 0.75000 0.91001 1.00000
  Ba3 Ba 0.18866 0.75000 0.58999 1.00000
  Ba4 Ba 0.31134 0.25000 0.08999 1.00000
  Ag1 Ag 0.92554 0.25000 0.74233 1.00000
  Ag2 Ag 0.57446 0.75000 0.24233 1.00000
  Ag3 Ag 0.07446 0.75000 0.25767 1.00000
  Ag4 Ag 0.42554 0.25000 0.75767 1.00000
  V1 V 0.45449 0.25000 0.42805 1.00000
  V2 V 0.04551 0.75000 0.92805 1.00000
  V3 V 0.54551 0.75000 0.57195 1.00000
  V4 V 0.95449 0.25000 0.07195 1.00000
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