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NaMoAs2

Alexandria ALEX

Alex-ID: agm074985437 · Space group: P-6m2 (#187)

Basic Information

Formula
NaMoAs2
Alex-ID
agm074985437
Elements
3
Sites
12
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
232.76
ų
Cell a
3.2982
Å
Cell b
3.2982
Å
Cell c
24.7061
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaMoAs2
Na
3.00 · 25.0%
Mo
3.00 · 25.0%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0676
eV/atom
Formation energy
-0.2752
eV/atom
Corrected total energy
-67.6502
eV
Raw total energy
-67.6502
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2053
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC2_1838_spg191

Decomposition

Mo2As3 Mo5As4 NaAs

Computed at

2025-02-27 11:49:48

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: agm074985437).

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 agm074985437
data_agm074985437
_cell_length_a     3.29825
_cell_length_b     3.29825
_cell_length_c     24.70607
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       232.75572
_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 0.00168 0.99832 0.33333 1.00000
  Na2 Na 0.00168 0.00337 0.66667 1.00000
  Na3 Na 0.99663 0.99832 0.00000 1.00000
  Mo1 Mo 0.99841 0.00159 0.83333 1.00000
  Mo2 Mo 0.99841 0.99682 0.16667 1.00000
  Mo3 Mo 0.00318 0.00159 0.50000 1.00000
  As1 As 0.33197 0.66359 0.23710 1.00000
  As2 As 0.33641 0.66838 0.57043 1.00000
  As3 As 0.33162 0.66803 0.90377 1.00000
  As4 As 0.33641 0.66803 0.42957 1.00000
  As5 As 0.33162 0.66359 0.09623 1.00000
  As6 As 0.33197 0.66838 0.76290 1.00000
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