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Mn2As

Alexandria ALEX

Alex-ID: agm002289412 · Space group: Pnma (#62)

Basic Information

Formula
Mn2As
Alex-ID
agm002289412
Elements
2
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
162.40
ų
Cell a
3.4548
Å
Cell b
6.3110
Å
Cell c
7.4486
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2As
As
4.00 · 33.3%
Mn
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0063
eV/atom
Formation energy
-0.1721
eV/atom
Corrected total energy
-94.0194
eV
Raw total energy
-94.0194
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
4.5029
Total magnetisation
20.1296
μB

Additional Information

Prototype ID

AB2_132_spg62

Decomposition

MnAs Mn

Computed at

2023-03-26 06:37:48.746617

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: agm002289412).

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 agm002289412
data_agm002289412
_cell_length_a     3.45477
_cell_length_b     6.31098
_cell_length_c     7.44862
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       162.40215
_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 0.25000 0.74812 0.36457 1.00000
  As2 As 0.75000 0.25188 0.63543 1.00000
  As3 As 0.25000 0.24812 0.13543 1.00000
  As4 As 0.75000 0.75188 0.86457 1.00000
  Mn1 Mn 0.75000 0.04644 0.33437 1.00000
  Mn2 Mn 0.25000 0.95356 0.66563 1.00000
  Mn3 Mn 0.75000 0.54644 0.16563 1.00000
  Mn4 Mn 0.25000 0.45356 0.83437 1.00000
  Mn5 Mn 0.25000 0.36542 0.43693 1.00000
  Mn6 Mn 0.75000 0.63458 0.56307 1.00000
  Mn7 Mn 0.25000 0.86542 0.06307 1.00000
  Mn8 Mn 0.75000 0.13458 0.93693 1.00000
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