Ba3Ag6Sb5

Alexandria ALEX

Alex-ID: agm005707635 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula

Ba3Ag6Sb5

Alex-ID

agm005707635

Elements

Sites

Space group

Pmmn (#59)

Crystal system

orthorhombic

Volume

782.29

Å³

Cell a

4.7420

Cell b

11.6067

Cell c

14.2134

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ba3Ag6Sb5

6.00 · 21.4%

12.00 · 42.9%

10.00 · 35.7%

Energy & Stability

Energy above hull

0.0236

eV/atom

Formation energy

-0.4974

eV/atom

Corrected total energy

-100.9017

Raw total energy

-100.9017

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

8.3897

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A3B5C6_6_spg59

Decomposition

Ba(AgSb)2 BaAgSb Ag

Computed at

2023-06-30 06:17:50.194315

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: agm005707635).

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 agm005707635
data_agm005707635
_cell_length_a     4.74202
_cell_length_b     11.60669
_cell_length_c     14.21340
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       782.29354
_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 0.00000 0.25050 0.66558 1.00000
  Ba2 Ba 0.50000 0.74950 0.16558 1.00000
  Ba3 Ba 0.50000 0.74950 0.83442 1.00000
  Ba4 Ba 0.00000 0.23991 0.00000 1.00000
  Ba5 Ba 0.50000 0.76009 0.50000 1.00000
  Ba6 Ba 0.00000 0.25050 0.33442 1.00000
  Ag1 Ag 0.00000 0.00047 0.83351 1.00000
  Ag2 Ag 0.50000 0.99953 0.66649 1.00000
  Ag3 Ag 0.50000 0.38428 0.82098 1.00000
  Ag4 Ag 0.50000 0.50315 0.00000 1.00000
  Ag5 Ag 0.00000 0.49685 0.50000 1.00000
  Ag6 Ag 0.00000 0.61572 0.67902 1.00000
  Ag7 Ag 0.00000 0.61572 0.32098 1.00000
  Ag8 Ag 0.50000 0.99925 0.00000 1.00000
  Ag9 Ag 0.00000 0.00047 0.16649 1.00000
  Ag10 Ag 0.50000 0.38428 0.17902 1.00000
  Ag11 Ag 0.00000 0.00075 0.50000 1.00000
  Ag12 Ag 0.50000 0.99953 0.33351 1.00000
  Sb1 Sb 0.00000 0.51202 0.86816 1.00000
  Sb2 Sb 0.00000 0.85906 0.66757 1.00000
  Sb3 Sb 0.00000 0.86183 0.00000 1.00000
  Sb4 Sb 0.50000 0.48798 0.63184 1.00000
  Sb5 Sb 0.50000 0.13817 0.50000 1.00000
  Sb6 Sb 0.00000 0.51202 0.13184 1.00000
  Sb7 Sb 0.50000 0.48798 0.36816 1.00000
  Sb8 Sb 0.00000 0.85906 0.33243 1.00000
  Sb9 Sb 0.50000 0.14094 0.83243 1.00000
  Sb10 Sb 0.50000 0.14094 0.16757 1.00000

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