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BeAg2

Alexandria ALEX

Alex-ID: agm005509710 · Space group: I4_1/amd (#141)

Basic Information

Formula
BeAg2
Alex-ID
agm005509710
Elements
2
Sites
12
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
181.09
ų
Cell a
12.4159
Å
Cell b
12.4159
Å
Cell c
12.4159
Å
α angle
162.08
°
β angle
162.08
°
γ angle
25.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeAg2
Be
4.00 · 33.3%
Ag
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2571
eV/atom
Formation energy
0.2571
eV/atom
Corrected total energy
-34.6301
eV
Raw total energy
-34.6301
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0206
eV
DOS at Fermi level
3.5327
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_39_spg141

Decomposition

Ag Be

Computed at

2023-03-23 07:30:39

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: agm005509710).

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 agm005509710
data_agm005509710
_cell_length_a     12.41589
_cell_length_b     12.41589
_cell_length_c     12.41589
_cell_angle_alpha  162.08264
_cell_angle_beta   162.08264
_cell_angle_gamma  25.44443
_cell_volume       181.09173
_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 0.91198 0.91198 0.00000 1.00000
  Be2 Be 0.08802 0.08802 0.00000 1.00000
  Be3 Be 0.16198 0.66198 0.50000 1.00000
  Be4 Be 0.33802 0.83802 0.50000 1.00000
  Ag1 Ag 0.74977 0.74977 0.00000 1.00000
  Ag2 Ag 0.25023 0.25023 0.00000 1.00000
  Ag3 Ag 0.99977 0.49977 0.50000 1.00000
  Ag4 Ag 0.50023 0.00023 0.50000 1.00000
  Ag5 Ag 0.58599 0.58599 1.00000 1.00000
  Ag6 Ag 0.41401 0.41401 0.00000 1.00000
  Ag7 Ag 0.83599 0.33599 0.50000 1.00000
  Ag8 Ag 0.66401 0.16401 0.50000 1.00000
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