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Mn2As

Alexandria ALEX

Alex-ID: agm005465028 · Space group: Cmcm (#63)

Basic Information

Formula
Mn2As
Alex-ID
agm005465028
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
73.02
ų
Cell a
4.3029
Å
Cell b
4.3029
Å
Cell c
4.2617
Å
α angle
90.00
°
β angle
90.00
°
γ angle
112.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2As
Mn
4.00 · 66.7%
As
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2120
eV/atom
Formation energy
0.0336
eV/atom
Corrected total energy
-45.7756
eV
Raw total energy
-45.7756
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
6.8582
Total magnetisation
0.0085
μB

Additional Information

Prototype ID

AB2_2061_spg63

Decomposition

MnAs Mn

Computed at

2023-03-21 13:01:55.540714

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: agm005465028).

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 agm005465028
data_agm005465028
_cell_length_a     4.30285
_cell_length_b     4.30285
_cell_length_c     4.26175
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  112.26509
_cell_volume       73.02136
_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 0.84171 0.50323 0.25000 1.00000
  Mn2 Mn 0.15829 0.49677 0.75000 1.00000
  Mn3 Mn 0.50323 0.84171 0.25000 1.00000
  Mn4 Mn 0.49677 0.15829 0.75000 1.00000
  As1 As 0.21059 0.21059 0.25000 1.00000
  As2 As 0.78941 0.78941 0.75000 1.00000
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