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MoAs2

Alexandria ALEX

Alex-ID: agm002136010 · Space group: Cmc2_1 (#36)

Basic Information

Formula
MoAs2
Alex-ID
agm002136010
Elements
2
Sites
6
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
103.90
ų
Cell a
3.2779
Å
Cell b
5.3491
Å
Cell c
6.1477
Å
α angle
90.00
°
β angle
105.45
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MoAs2
Mo
2.00 · 33.3%
As
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0414
eV/atom
Formation energy
-0.2212
eV/atom
Corrected total energy
-41.5874
eV
Raw total energy
-41.5874
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0855
eV
DOS at Fermi level
0.8583
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_201_spg36

Decomposition

MoAs2

Computed at

2018-05-22 09:40:41

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: agm002136010).

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 agm002136010
data_agm002136010
_cell_length_a     3.27785
_cell_length_b     5.34912
_cell_length_c     6.14770
_cell_angle_alpha  90.00000
_cell_angle_beta   105.44573
_cell_angle_gamma  90.00000
_cell_volume       103.89835
_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 0.09460 0.50280 0.18931 1.00000
  Mo2 Mo 0.90540 0.00280 0.81069 1.00000
  As1 As 0.43381 0.62839 0.86750 1.00000
  As2 As 0.56619 0.12839 0.13250 1.00000
  As3 As 0.70565 0.79381 0.41143 1.00000
  As4 As 0.29435 0.29381 0.58857 1.00000
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