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Mn4Ni2As3

Alexandria ALEX

Alex-ID: agm019458033 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Mn4Ni2As3
Alex-ID
agm019458033
Elements
3
Sites
9
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
118.58
ų
Cell a
6.2520
Å
Cell b
6.2520
Å
Cell c
3.5007
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn4Ni2As3
Mn
4.00 · 44.4%
Ni
2.00 · 22.2%
As
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2370
eV/atom
Corrected total energy
-64.3555
eV
Raw total energy
-64.3555
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0106
eV
DOS at Fermi level
4.0601
Total magnetisation
10.3622
μB

Additional Information

Prototype ID

A2B3C4_46_spg189

Decomposition

Mn4Ni2As3

Computed at

2024-10-15 22:17:54.815620

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: agm019458033).

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 agm019458033
data_agm019458033
_cell_length_a     6.25201
_cell_length_b     6.25201
_cell_length_c     3.50074
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.93285
_cell_volume       118.58334
_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 0.59439 0.59439 0.00000 1.00000
  Mn2 Mn 0.00167 0.40434 0.00000 1.00000
  Mn3 Mn 0.40434 0.00167 0.00000 1.00000
  Mn4 Mn 0.25545 0.25545 0.50000 1.00000
  Ni1 Ni 0.00216 0.74215 0.50000 1.00000
  Ni2 Ni 0.74215 0.00216 0.50000 1.00000
  As1 As 0.33543 0.66781 0.50000 1.00000
  As2 As 0.66781 0.33543 0.50000 1.00000
  As3 As 0.99671 0.99671 0.00000 1.00000
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