Navigation

HEAS Data Platform · Materials Science Database

Mn4As5

Alexandria ALEX

Alex-ID: agm005504479 · Space group: I4/mmm (#139)

Basic Information

Formula
Mn4As5
Alex-ID
agm005504479
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
135.68
ų
Cell a
6.0124
Å
Cell b
6.0124
Å
Cell c
6.0124
Å
α angle
97.36
°
β angle
97.36
°
γ angle
138.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn4As5
Mn
4.00 · 44.4%
As
5.00 · 55.6%

Energy & Stability

Energy above hull
0.5970
eV/atom
Formation energy
0.3508
eV/atom
Corrected total energy
-56.7685
eV
Raw total energy
-56.7685
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3306
Total magnetisation
5.8954
μB

Additional Information

Prototype ID

A4B5_4_spg139

Decomposition

MnAs2 MnAs

Computed at

2023-03-19 13:49:37.538907

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: agm005504479).

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 agm005504479
data_agm005504479
_cell_length_a     6.01240
_cell_length_b     6.01240
_cell_length_c     6.01240
_cell_angle_alpha  97.36452
_cell_angle_beta   97.36452
_cell_angle_gamma  138.04217
_cell_volume       135.67914
_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 0.35775 0.00000 0.35775 1.00000
  Mn2 Mn 0.64225 0.00000 0.64225 1.00000
  Mn3 Mn 0.00000 0.64225 0.64225 1.00000
  Mn4 Mn 0.00000 0.35775 0.35775 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  As2 As 0.31840 0.68160 0.00000 1.00000
  As3 As 0.68160 0.31840 0.00000 1.00000
  As4 As 0.68160 0.68160 0.36320 1.00000
  As5 As 0.31840 0.31840 0.63680 1.00000
Get direct link