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NaAgPd

Alexandria ALEX

Alex-ID: agm005658705 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
NaAgPd
Alex-ID
agm005658705
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
119.66
ų
Cell a
5.5239
Å
Cell b
5.5239
Å
Cell c
5.5239
Å
α angle
90.46
°
β angle
119.55
°
γ angle
119.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaAgPd
Na
2.00 · 33.3%
Ag
2.00 · 33.3%
Pd
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.1465
eV/atom
Corrected total energy
-19.6050
eV
Raw total energy
-19.6050
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3395
eV
DOS at Fermi level
2.0877
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

NaAgPd

Computed at

2023-06-17 21:08:15.754840

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: agm005658705).

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 agm005658705
data_agm005658705
_cell_length_a     5.52388
_cell_length_b     5.52388
_cell_length_c     5.52388
_cell_angle_alpha  90.46038
_cell_angle_beta   119.54686
_cell_angle_gamma  119.92261
_cell_volume       119.65592
_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 0.25000 0.11887 0.86887 1.00000
  Na2 Na 0.75000 0.88113 0.13113 1.00000
  Ag1 Ag 0.50000 0.50000 0.50000 1.00000
  Ag2 Ag 0.00000 0.50000 0.00000 1.00000
  Pd1 Pd 0.00000 0.50000 0.50000 1.00000
  Pd2 Pd 0.50000 0.00000 0.50000 1.00000
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