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Mn3FeNi2As3

Alexandria ALEX

Alex-ID: agm032609833 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Mn3FeNi2As3
Alex-ID
agm032609833
Elements
4
Sites
9
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
118.04
ų
Cell a
6.1682
Å
Cell b
6.1682
Å
Cell c
3.5961
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3FeNi2As3
Mn
3.00 · 33.3%
Fe
1.00 · 11.1%
Ni
2.00 · 22.2%
As
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2360
eV/atom
Corrected total energy
-63.6122
eV
Raw total energy
-63.6122
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
4.3963
Total magnetisation
9.3178
μB

Additional Information

Prototype ID

AB2C3D3_61_spg1

Decomposition

Mn3FeNi2As3

Computed at

2025-02-27 18:54:10

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: agm032609833).

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 agm032609833
data_agm032609833
_cell_length_a     6.16820
_cell_length_b     6.16820
_cell_length_c     3.59614
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.37718
_cell_volume       118.03798
_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 0.40555 0.40555 0.50000 1.00000
  Mn2 Mn 0.59322 0.00357 0.50000 1.00000
  Mn3 Mn 0.00357 0.59322 0.50000 1.00000
  Fe1 Fe 0.74613 0.74613 0.00000 1.00000
  Ni1 Ni 0.25514 0.99920 0.00000 1.00000
  Ni2 Ni 0.99920 0.25514 0.00000 1.00000
  As1 As 0.99163 0.99163 0.50000 1.00000
  As2 As 0.66801 0.33963 0.00000 1.00000
  As3 As 0.33963 0.66801 0.00000 1.00000
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