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Be2InAg

Alexandria ALEX

Alex-ID: agm004412349 · Space group: Cm (#8)

Basic Information

Formula
Be2InAg
Alex-ID
agm004412349
Elements
3
Sites
4
Space group
Cm (#8)
Crystal system
monoclinic
Volume
60.13
ų
Cell a
4.6240
Å
Cell b
4.6240
Å
Cell c
4.4890
Å
α angle
77.20
°
β angle
77.20
°
γ angle
40.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be2InAg
Be
2.00 · 50.0%
Ag
1.00 · 25.0%
In
1.00 · 25.0%

Energy & Stability

Energy above hull
0.3997
eV/atom
Formation energy
0.3905
eV/atom
Corrected total energy
-11.5112
eV
Raw total energy
-11.5112
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1729
eV
DOS at Fermi level
0.9710
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_0_spg8

Decomposition

In2Ag5 Be In

Computed at

2022-09-12 20:53:23

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: agm004412349).

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 agm004412349
data_agm004412349
_cell_length_a     4.62399
_cell_length_b     4.62399
_cell_length_c     4.48898
_cell_angle_alpha  77.20434
_cell_angle_beta   77.20434
_cell_angle_gamma  40.13860
_cell_volume       60.12797
_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 0.98637 0.98637 0.00325 1.00000
  Be2 Be 0.27447 0.27447 0.20755 1.00000
  Ag1 Ag 0.73241 0.73241 0.81884 1.00000
  In1 In 0.50675 0.50675 0.47036 1.00000
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