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MoAs2

Alexandria ALEX

Alex-ID: agm005457219 · Space group: I4_1/amd (#141)

Basic Information

Formula
MoAs2
Alex-ID
agm005457219
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
109.56
ų
Cell a
11.2391
Å
Cell b
11.2391
Å
Cell c
11.2391
Å
α angle
163.87
°
β angle
163.87
°
γ angle
22.89
°

Composition

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

Energy & Stability

Energy above hull
0.2472
eV/atom
Formation energy
-0.0154
eV/atom
Corrected total energy
-40.3529
eV
Raw total energy
-40.3529
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0222
eV
DOS at Fermi level
4.9983
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2_62_spg141

Decomposition

MoAs2

Computed at

2023-03-18 05:30:01.291976

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: agm005457219).

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 agm005457219
data_agm005457219
_cell_length_a     11.23914
_cell_length_b     11.23914
_cell_length_c     11.23914
_cell_angle_alpha  163.86951
_cell_angle_beta   163.86951
_cell_angle_gamma  22.88859
_cell_volume       109.56141
_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 0.50000 0.50000 0.00000 1.00000
  Mo2 Mo 0.25000 0.75000 0.50000 1.00000
  As1 As 0.93356 0.93356 0.00000 1.00000
  As2 As 0.81644 0.31644 0.50000 1.00000
  As3 As 0.06644 0.06644 0.00000 1.00000
  As4 As 0.68356 0.18356 0.50000 1.00000
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