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NaAsP

Alexandria ALEX

Alex-ID: agm005605260 · Space group: C2/m (#12)

Basic Information

Formula
NaAsP
Alex-ID
agm005605260
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
141.26
ų
Cell a
3.4803
Å
Cell b
6.1698
Å
Cell c
7.1130
Å
α angle
80.23
°
β angle
75.84
°
γ angle
73.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaAsP
Na
2.00 · 33.3%
As
2.00 · 33.3%
P
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0245
eV/atom
Formation energy
-0.2778
eV/atom
Corrected total energy
-24.4234
eV
Raw total energy
-24.4234
eV

Electronic Structure

Indirect band gap
0.9023
eV
Direct band gap
1.2494
eV
DOS at Fermi level
-0.0152
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7807_spg71

Decomposition

NaP2 NaAs Na3As7

Computed at

2023-06-17 21:21:19.926422

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: agm005605260).

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 agm005605260
data_agm005605260
_cell_length_a     3.48029
_cell_length_b     6.16985
_cell_length_c     7.11305
_cell_angle_alpha  80.23304
_cell_angle_beta   75.84086
_cell_angle_gamma  73.62569
_cell_volume       141.25590
_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 0.68945 0.33322 0.28789 1.00000
  Na2 Na 0.31055 0.66678 0.71211 1.00000
  As1 As 0.04877 0.18836 0.71409 1.00000
  As2 As 0.95123 0.81164 0.28591 1.00000
  P1 P 0.43528 0.18358 0.94584 1.00000
  P2 P 0.56472 0.81642 0.05416 1.00000
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