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BeAg4

Alexandria ALEX

Alex-ID: agm005408119 · Space group: I4/m (#87)

Basic Information

Formula
BeAg4
Alex-ID
agm005408119
Elements
2
Sites
5
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
79.67
ų
Cell a
5.4068
Å
Cell b
5.4068
Å
Cell c
5.4068
Å
α angle
94.25
°
β angle
94.25
°
γ angle
148.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeAg4
Be
1.00 · 20.0%
Ag
4.00 · 80.0%

Energy & Stability

Energy above hull
0.1040
eV/atom
Formation energy
0.1040
eV/atom
Corrected total energy
-14.6111
eV
Raw total energy
-14.6111
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1132
eV
DOS at Fermi level
1.4471
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_43_spg87

Decomposition

Ag Be

Computed at

2023-03-17 10:47:13.732485

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: agm005408119).

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 agm005408119
data_agm005408119
_cell_length_a     5.40683
_cell_length_b     5.40683
_cell_length_c     5.40683
_cell_angle_alpha  94.24857
_cell_angle_beta   94.24857
_cell_angle_gamma  148.41156
_cell_volume       79.66929
_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
  Be1 Be 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.23005 0.57751 0.80756 1.00000
  Ag2 Ag 0.57751 0.76995 0.34746 1.00000
  Ag3 Ag 0.76995 0.42249 0.19244 1.00000
  Ag4 Ag 0.42249 0.23005 0.65254 1.00000
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