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MoAs5

Alexandria ALEX

Alex-ID: agm005457229 · Space group: Cm (#8)

Basic Information

Formula
MoAs5
Alex-ID
agm005457229
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
133.36
ų
Cell a
5.2675
Å
Cell b
5.2675
Å
Cell c
7.9823
Å
α angle
81.77
°
β angle
81.77
°
γ angle
37.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MoAs5
Mo
1.00 · 16.7%
As
5.00 · 83.3%

Energy & Stability

Energy above hull
0.1929
eV/atom
Formation energy
0.0616
eV/atom
Corrected total energy
-33.7090
eV
Raw total energy
-33.7090
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1649
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_39_spg8

Decomposition

MoAs2 As

Computed at

2023-03-18 05:47:32.694998

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: agm005457229).

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 agm005457229
data_agm005457229
_cell_length_a     5.26746
_cell_length_b     5.26746
_cell_length_c     7.98231
_cell_angle_alpha  81.76981
_cell_angle_beta   81.76981
_cell_angle_gamma  37.52674
_cell_volume       133.35875
_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 0.71875 0.71875 0.04593 1.00000
  As1 As 0.02058 0.02058 0.03042 1.00000
  As2 As 0.70935 0.70935 0.71440 1.00000
  As3 As 0.29607 0.29607 0.26032 1.00000
  As4 As 0.36531 0.36531 0.78579 1.00000
  As5 As 0.05660 0.05660 0.32981 1.00000
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