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MoAs4

Alexandria ALEX

Alex-ID: agm005407635 · Space group: I4/m (#87)

Basic Information

Formula
MoAs4
Alex-ID
agm005407635
Elements
2
Sites
5
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
88.04
ų
Cell a
4.9671
Å
Cell b
4.9671
Å
Cell c
4.9671
Å
α angle
101.73
°
β angle
101.73
°
γ angle
126.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MoAs4
Mo
1.00 · 20.0%
As
4.00 · 80.0%

Energy & Stability

Energy above hull
0.4680
eV/atom
Formation energy
0.3104
eV/atom
Corrected total energy
-27.8773
eV
Raw total energy
-27.8773
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0115
eV
DOS at Fermi level
2.4366
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB4_0_spg87

Decomposition

MoAs2 As

Computed at

2023-03-17 09:59:12.403157

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: agm005407635).

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 agm005407635
data_agm005407635
_cell_length_a     4.96710
_cell_length_b     4.96710
_cell_length_c     4.96710
_cell_angle_alpha  101.72657
_cell_angle_beta   101.72657
_cell_angle_gamma  126.40701
_cell_volume       88.03842
_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 0.00000 0.00000 0.00000 1.00000
  As1 As 0.78120 0.38215 0.16335 1.00000
  As2 As 0.38215 0.21880 0.60095 1.00000
  As3 As 0.21880 0.61785 0.83665 1.00000
  As4 As 0.61785 0.78120 0.39905 1.00000
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