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MnMoAs2

Alexandria ALEX

Alex-ID: agm005497632 · Space group: Pmn2_1 (#31)

Alexandria Database API

Basic Information

Formula
MnMoAs2
Alex-ID
agm005497632
Elements
3
Sites
8
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
127.65
ų
Cell a
3.3860
Å
Cell b
5.8833
Å
Cell c
6.4081
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnMoAs2
Mn
2.00 · 25.0%
Mo
2.00 · 25.0%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0215
eV/atom
Formation energy
-0.2589
eV/atom
Corrected total energy
-60.6707
eV
Raw total energy
-60.6707
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
3.1785
Total magnetisation
5.8028
μB

Additional Information

Prototype ID

ABC2_113_spg58

Decomposition

Mo2As3 Mo5As4 MnAs

Computed at

2023-03-19 02:10:20.047629

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: agm005497632).

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 agm005497632
data_agm005497632
_cell_length_a     3.38595
_cell_length_b     5.88326
_cell_length_c     6.40806
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       127.65124
_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
  Mn1 Mn 0.50000 0.24829 0.69048 1.00000
  Mn2 Mn 0.00000 0.75171 0.19048 1.00000
  Mo1 Mo 0.50000 0.74373 0.80800 1.00000
  Mo2 Mo 0.00000 0.25627 0.30800 1.00000
  As1 As 0.50000 0.04873 0.07409 1.00000
  As2 As 0.50000 0.55999 0.42744 1.00000
  As3 As 0.00000 0.44001 0.92744 1.00000
  As4 As 0.00000 0.95127 0.57409 1.00000
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