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Be2Ag

Alexandria ALEX

Alex-ID: agm005510752 · Space group: Pnma (#62)

Basic Information

Formula
Be2Ag
Alex-ID
agm005510752
Elements
2
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
137.64
ų
Cell a
3.9881
Å
Cell b
4.8594
Å
Cell c
7.1021
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be2Ag
Be
8.00 · 66.7%
Ag
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2252
eV/atom
Formation energy
0.2252
eV/atom
Corrected total energy
-38.5118
eV
Raw total energy
-38.5118
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0111
eV
DOS at Fermi level
1.9919
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_50_spg62

Decomposition

Ag Be

Computed at

2023-03-22 22:46:15

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: agm005510752).

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 agm005510752
data_agm005510752
_cell_length_a     3.98811
_cell_length_b     4.85941
_cell_length_c     7.10209
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       137.63758
_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 0.25000 0.02501 0.73979 1.00000
  Be2 Be 0.75000 0.47499 0.23979 1.00000
  Be3 Be 0.25000 0.52501 0.76021 1.00000
  Be4 Be 0.75000 0.97499 0.26021 1.00000
  Be5 Be 0.25000 0.18372 0.42189 1.00000
  Be6 Be 0.75000 0.31628 0.92189 1.00000
  Be7 Be 0.25000 0.68372 0.07811 1.00000
  Be8 Be 0.75000 0.81628 0.57811 1.00000
  Ag1 Ag 0.25000 0.69545 0.41383 1.00000
  Ag2 Ag 0.75000 0.80455 0.91383 1.00000
  Ag3 Ag 0.25000 0.19545 0.08617 1.00000
  Ag4 Ag 0.75000 0.30455 0.58617 1.00000
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