Navigation

HEAS Data Platform · Materials Science Database

BaCa5Ag6

Alexandria ALEX

Alex-ID: agm006136509 · Space group: Cmmm (#65)

Basic Information

Formula
BaCa5Ag6
Alex-ID
agm006136509
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
326.04
ų
Cell a
5.3529
Å
Cell b
7.5725
Å
Cell c
8.5056
Å
α angle
90.00
°
β angle
108.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCa5Ag6
Ca
5.00 · 41.7%
Ba
1.00 · 8.3%
Ag
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0385
eV/atom
Formation energy
-0.2803
eV/atom
Corrected total energy
-32.4046
eV
Raw total energy
-32.4046
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0084
eV
DOS at Fermi level
8.4647
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

CaAg BaAg

Computed at

2023-08-19 14:15:40.665547

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: agm006136509).

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 agm006136509
data_agm006136509
_cell_length_a     5.35288
_cell_length_b     7.57249
_cell_length_c     8.50565
_cell_angle_alpha  89.99984
_cell_angle_beta   108.97583
_cell_angle_gamma  89.99995
_cell_volume       326.03664
_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
  Ca1 Ca 0.66813 0.50000 0.33128 1.00000
  Ca2 Ca 0.32904 0.99999 0.66068 1.00000
  Ca3 Ca 0.00000 0.50000 0.00000 1.00000
  Ca4 Ca 0.67096 0.00001 0.33932 1.00000
  Ca5 Ca 0.33187 0.50000 0.66872 1.00000
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.82110 0.73632 0.65159 1.00000
  Ag2 Ag 0.82111 0.26367 0.65160 1.00000
  Ag3 Ag 0.50001 0.27646 1.00000 1.00000
  Ag4 Ag 0.49999 0.72354 0.00000 1.00000
  Ag5 Ag 0.17889 0.73633 0.34840 1.00000
  Ag6 Ag 0.17890 0.26368 0.34841 1.00000
Get direct link