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NaEr2Ag3

Alexandria ALEX

Alex-ID: agm033284121 · Space group: P4/mmm (#123)

Basic Information

Formula
NaEr2Ag3
Alex-ID
agm033284121
Elements
3
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
141.14
ų
Cell a
3.5664
Å
Cell b
3.5664
Å
Cell c
11.0968
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaEr2Ag3
Na
1.00 · 16.7%
Er
2.00 · 33.3%
Ag
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0725
eV/atom
Formation energy
-0.2001
eV/atom
Corrected total energy
-20.1989
eV
Raw total energy
-20.1989
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9573
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3_4614_spg10

Decomposition

ErAg2 ErAg Na

Computed at

2025-04-14 03:54:24

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: agm033284121).

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 agm033284121
data_agm033284121
_cell_length_a     3.56642
_cell_length_b     3.56642
_cell_length_c     11.09685
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       141.14457
_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 0.00000 0.00000 0.50000 1.00000
  Er1 Er 0.00000 0.00000 0.83366 1.00000
  Er2 Er 0.00000 0.00000 0.16634 1.00000
  Ag1 Ag 0.50000 0.50000 0.00000 1.00000
  Ag2 Ag 0.50000 0.50000 0.67798 1.00000
  Ag3 Ag 0.50000 0.50000 0.32202 1.00000
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