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NaBe2Ag

Alexandria ALEX

Alex-ID: agm002799005 · Space group: I4_1/amd (#141)

Basic Information

Formula
NaBe2Ag
Alex-ID
agm002799005
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
157.04
ų
Cell a
4.3443
Å
Cell b
4.3443
Å
Cell c
8.8699
Å
α angle
75.82
°
β angle
75.82
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaBe2Ag
Na
2.00 · 25.0%
Ag
2.00 · 25.0%
Be
4.00 · 50.0%

Energy & Stability

Energy above hull
0.5658
eV/atom
Formation energy
0.5330
eV/atom
Corrected total energy
-18.9816
eV
Raw total energy
-18.9816
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
3.1191
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_139_spg141

Decomposition

Na Be NaAg2

Computed at

2016-03-17 04:43:59

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: agm002799005).

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 agm002799005
data_agm002799005
_cell_length_a     4.34425
_cell_length_b     4.34425
_cell_length_c     8.86987
_cell_angle_alpha  75.82478
_cell_angle_beta   75.82478
_cell_angle_gamma  90.00000
_cell_volume       157.03740
_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
  Na1 Na 0.50000 0.50000 0.00000 1.00000
  Na2 Na 0.25000 0.75000 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.75000 0.25000 0.50000 1.00000
  Be1 Be 0.87518 0.12500 0.25000 1.00000
  Be2 Be 0.87482 0.62500 0.25000 1.00000
  Be3 Be 0.37500 0.12482 0.75000 1.00000
  Be4 Be 0.87500 0.12518 0.75000 1.00000
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