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MnAs2

Alexandria ALEX

Alex-ID: agm002162147 · Space group: C2/m (#12)

Basic Information

Formula
MnAs2
Alex-ID
agm002162147
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
96.78
ų
Cell a
3.3806
Å
Cell b
4.8689
Å
Cell c
6.5327
Å
α angle
78.79
°
β angle
75.02
°
γ angle
69.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnAs2
As
4.00 · 66.7%
Mn
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0929
eV/atom
Formation energy
-0.1105
eV/atom
Corrected total energy
-37.6001
eV
Raw total energy
-37.6001
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0141
eV
DOS at Fermi level
3.0255
Total magnetisation
3.9228
μB

Additional Information

Prototype ID

AB2_83_spg12

Decomposition

MnAs2

Computed at

2018-05-24 18:56:04

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: agm002162147).

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 agm002162147
data_agm002162147
_cell_length_a     3.38060
_cell_length_b     4.86890
_cell_length_c     6.53274
_cell_angle_alpha  78.78663
_cell_angle_beta   75.02333
_cell_angle_gamma  69.71247
_cell_volume       96.77655
_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 0.59475 0.20743 0.60362 1.00000
  As2 As 0.40525 0.79257 0.39638 1.00000
  As3 As 0.15225 0.73482 0.96079 1.00000
  As4 As 0.84775 0.26518 0.03921 1.00000
  Mn1 Mn 0.84532 0.61589 0.69330 1.00000
  Mn2 Mn 0.15468 0.38411 0.30670 1.00000
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