Navigation

HEAS Data Platform · Materials Science Database

Mo5As3

Alexandria ALEX

Alex-ID: agm005521171 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Mo5As3
Alex-ID
agm005521171
Elements
2
Sites
16
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
248.01
ų
Cell a
7.4096
Å
Cell b
7.4096
Å
Cell c
5.2160
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mo5As3
Mo
10.00 · 62.5%
As
6.00 · 37.5%

Energy & Stability

Energy above hull
0.2940
eV/atom
Formation energy
0.0418
eV/atom
Corrected total energy
-135.5391
eV
Raw total energy
-135.5390
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.8859
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_6_spg193

Decomposition

Mo5As4 Mo

Computed at

2023-07-07 02:10:27

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: agm005521171).

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 agm005521171
data_agm005521171
_cell_length_a     7.40963
_cell_length_b     7.40963
_cell_length_c     5.21603
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       248.00669
_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
  Mo1 Mo 0.33333 0.66667 0.00000 1.00000
  Mo2 Mo 0.66667 0.33333 0.50000 1.00000
  Mo3 Mo 0.66667 0.33333 0.00000 1.00000
  Mo4 Mo 0.33333 0.66667 0.50000 1.00000
  Mo5 Mo 0.23546 0.00000 0.25000 1.00000
  Mo6 Mo 0.76454 0.00000 0.75000 1.00000
  Mo7 Mo 0.00000 0.23546 0.25000 1.00000
  Mo8 Mo 0.76454 0.76454 0.25000 1.00000
  Mo9 Mo 0.23546 0.23546 0.75000 1.00000
  Mo10 Mo 0.00000 0.76454 0.75000 1.00000
  As1 As 0.61340 0.00000 0.25000 1.00000
  As2 As 0.38660 0.00000 0.75000 1.00000
  As3 As 0.00000 0.61340 0.25000 1.00000
  As4 As 0.38660 0.38660 0.25000 1.00000
  As5 As 0.61340 0.61340 0.75000 1.00000
  As6 As 0.00000 0.38660 0.75000 1.00000
Get direct link