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NaMoAs

Alexandria ALEX

Alex-ID: agm002108398 · Space group: P1 (#1)

Basic Information

Formula
NaMoAs
Alex-ID
agm002108398
Elements
3
Sites
3
Space group
P1 (#1)
Crystal system
triclinic
Volume
58.40
ų
Cell a
2.7382
Å
Cell b
3.2756
Å
Cell c
7.1834
Å
α angle
78.97
°
β angle
81.91
°
γ angle
67.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaMoAs
Na
1.00 · 33.3%
Mo
1.00 · 33.3%
As
1.00 · 33.3%

Energy & Stability

Energy above hull
0.5749
eV/atom
Formation energy
0.2389
eV/atom
Corrected total energy
-16.0829
eV
Raw total energy
-16.0829
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1610
eV
DOS at Fermi level
0.9626
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_139_spg42

Decomposition

Na3As Mo5As4 Mo

Computed at

2021-11-11 11:04:01.070632

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: agm002108398).

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 agm002108398
data_agm002108398
_cell_length_a     2.73823
_cell_length_b     3.27559
_cell_length_c     7.18340
_cell_angle_alpha  78.96949
_cell_angle_beta   81.90982
_cell_angle_gamma  67.83553
_cell_volume       58.39999
_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 0.16667 0.10175 0.60451 1.00000
  Mo1 Mo 0.60996 0.47499 0.98323 1.00000
  As1 As 0.86680 0.81625 0.23973 1.00000
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