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Na3(AgP)2

Alexandria ALEX

Alex-ID: agm010124980 · Space group: R-3m (#166)

Basic Information

Formula
Na3(AgP)2
Alex-ID
agm010124980
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
151.75
ų
Cell a
4.3679
Å
Cell b
4.3679
Å
Cell c
9.5252
Å
α angle
76.71
°
β angle
76.71
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3(AgP)2
Na
3.00 · 42.9%
Ag
2.00 · 28.6%
P
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1405
eV/atom
Formation energy
-0.1611
eV/atom
Corrected total energy
-21.6071
eV
Raw total energy
-21.6071
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5192
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

A2B2C3_1677_spg166

Decomposition

Na2AgP Ag NaP

Computed at

2024-03-17 15:35:21.364424

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: agm010124980).

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 agm010124980
data_agm010124980
_cell_length_a     4.36792
_cell_length_b     4.36792
_cell_length_c     9.52520
_cell_angle_alpha  76.71149
_cell_angle_beta   76.71149
_cell_angle_gamma  60.00652
_cell_volume       151.74655
_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 0.00000 1.00000
  Na2 Na 0.86898 0.86898 0.39241 1.00000
  Na3 Na 0.13102 0.13102 0.60759 1.00000
  Ag1 Ag 0.73907 0.73907 0.78253 1.00000
  Ag2 Ag 0.26093 0.26093 0.21747 1.00000
  P1 P 0.59066 0.59066 0.22802 1.00000
  P2 P 0.40934 0.40934 0.77198 1.00000
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