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MnMoAs

Alexandria ALEX

Alex-ID: agm004037501 · Space group: Fmm2 (#42)

Alexandria Database API

Basic Information

Formula
MnMoAs
Alex-ID
agm004037501
Elements
3
Sites
3
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
44.83
ų
Cell a
6.2819
Å
Cell b
6.0851
Å
Cell c
2.8354
Å
α angle
80.65
°
β angle
72.90
°
γ angle
26.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnMoAs
As
1.00 · 33.3%
Mn
1.00 · 33.3%
Mo
1.00 · 33.3%

Energy & Stability

Energy above hull
0.4487
eV/atom
Formation energy
0.2257
eV/atom
Corrected total energy
-23.9732
eV
Raw total energy
-23.9732
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0323
eV
DOS at Fermi level
2.3573
Total magnetisation
2.2307
μB

Additional Information

Prototype ID

ABC_18_spg42

Decomposition

Mn2Mo Mo5As4 MnAs

Computed at

2023-03-13 21:49:11.713202

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: agm004037501).

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 agm004037501
data_agm004037501
_cell_length_a     6.28188
_cell_length_b     6.08514
_cell_length_c     2.83535
_cell_angle_alpha  80.65018
_cell_angle_beta   72.90360
_cell_angle_gamma  26.44622
_cell_volume       44.82591
_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
  As1 As 0.99379 0.99379 0.00621 1.00000
  Mn1 Mn 0.33667 0.33667 0.66333 1.00000
  Mo1 Mo 0.66953 0.66953 0.33047 1.00000
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