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MoAs2

Alexandria ALEX

Alex-ID: agm005457237 · Space group: I4/mcm (#140)

Basic Information

Formula
MoAs2
Alex-ID
agm005457237
Elements
2
Sites
6
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
102.15
ų
Cell a
5.1010
Å
Cell b
5.1010
Å
Cell c
5.1010
Å
α angle
109.01
°
β angle
109.01
°
γ angle
110.40
°

Composition

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

Energy & Stability

Energy above hull
0.1827
eV/atom
Formation energy
-0.0800
eV/atom
Corrected total energy
-40.7401
eV
Raw total energy
-40.7401
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0735
eV
DOS at Fermi level
5.5259
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB2_2420_spg140

Decomposition

MoAs2

Computed at

2023-03-18 05:25:25.663833

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: agm005457237).

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 agm005457237
data_agm005457237
_cell_length_a     5.10097
_cell_length_b     5.10097
_cell_length_c     5.10097
_cell_angle_alpha  109.00768
_cell_angle_beta   109.00768
_cell_angle_gamma  110.40233
_cell_volume       102.15294
_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 0.25000 0.25000 0.00000 1.00000
  Mo2 Mo 0.75000 0.75000 0.00000 1.00000
  As1 As 0.85000 0.35000 0.19999 1.00000
  As2 As 0.15000 0.65000 0.80001 1.00000
  As3 As 0.35000 0.15000 0.50000 1.00000
  As4 As 0.65000 0.85000 0.50000 1.00000
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