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Be3Ag2

Alexandria ALEX

Alex-ID: agm005407600 · Space group: R-3m (#166)

Basic Information

Formula
Be3Ag2
Alex-ID
agm005407600
Elements
2
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
63.88
ų
Cell a
10.0784
Å
Cell b
10.0784
Å
Cell c
10.0784
Å
α angle
15.52
°
β angle
15.52
°
γ angle
15.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be3Ag2
Be
3.00 · 60.0%
Ag
2.00 · 40.0%

Energy & Stability

Energy above hull
0.3722
eV/atom
Formation energy
0.3722
eV/atom
Corrected total energy
-15.0199
eV
Raw total energy
-15.0199
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0503
eV
DOS at Fermi level
1.3414
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_656_spg166

Decomposition

Ag Be

Computed at

2023-03-17 10:32:53.208506

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: agm005407600).

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 agm005407600
data_agm005407600
_cell_length_a     10.07845
_cell_length_b     10.07845
_cell_length_c     10.07845
_cell_angle_alpha  15.52243
_cell_angle_beta   15.52243
_cell_angle_gamma  15.52243
_cell_volume       63.88259
_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
  Be2 Be 0.80489 0.80489 0.80489 1.00000
  Be3 Be 0.19511 0.19511 0.19511 1.00000
  Ag1 Ag 0.40220 0.40220 0.40220 1.00000
  Ag2 Ag 0.59780 0.59780 0.59780 1.00000
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