Navigation

HEAS Data Platform · Materials Science Database

NaP2Ir3

Alexandria ALEX

Alex-ID: agm005808937 · Space group: C2/m (#12)

Basic Information

Formula
NaP2Ir3
Alex-ID
agm005808937
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
195.33
ų
Cell a
3.9357
Å
Cell b
7.7351
Å
Cell c
7.2736
Å
α angle
113.35
°
β angle
90.00
°
γ angle
104.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaP2Ir3
Na
2.00 · 16.7%
P
4.00 · 33.3%
Ir
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0700
eV/atom
Formation energy
-0.3984
eV/atom
Corrected total energy
-82.2242
eV
Raw total energy
-82.2242
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0623
eV
DOS at Fermi level
5.0677
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_6_spg12

Decomposition

Na3(PIr)4 Na2P7Ir12 Ir

Computed at

2023-08-22 23:26:59.734384

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: agm005808937).

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 agm005808937
data_agm005808937
_cell_length_a     3.93569
_cell_length_b     7.73512
_cell_length_c     7.27357
_cell_angle_alpha  113.35214
_cell_angle_beta   90.00000
_cell_angle_gamma  104.73826
_cell_volume       195.33029
_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 0.83536 0.67071 0.93662 1.00000
  Na2 Na 0.16464 0.32929 0.06338 1.00000
  P1 P 0.47906 0.95811 0.82982 1.00000
  P2 P 0.52094 0.04189 0.17018 1.00000
  P3 P 0.81904 0.63807 0.33246 1.00000
  P4 P 0.18096 0.36193 0.66754 1.00000
  Ir1 Ir 0.31519 0.63038 0.59343 1.00000
  Ir2 Ir 0.95849 0.91699 0.64922 1.00000
  Ir3 Ir 0.59660 0.19319 0.67334 1.00000
  Ir4 Ir 0.40340 0.80681 0.32666 1.00000
  Ir5 Ir 0.04151 0.08301 0.35078 1.00000
  Ir6 Ir 0.68481 0.36962 0.40657 1.00000
Get direct link