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Na2MnNiAs2

Alexandria ALEX

Alex-ID: agm044696011 · Space group: Ibam (#72)

Basic Information

Formula
Na2MnNiAs2
Alex-ID
agm044696011
Elements
4
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
230.01
ų
Cell a
7.9547
Å
Cell b
7.9547
Å
Cell c
7.9547
Å
α angle
137.76
°
β angle
136.53
°
γ angle
62.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2MnNiAs2
Na
4.00 · 33.3%
Mn
2.00 · 16.7%
Ni
2.00 · 16.7%
As
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0092
eV/atom
Formation energy
-0.3486
eV/atom
Corrected total energy
-57.9646
eV
Raw total energy
-57.9646
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
6.1979
Total magnetisation
5.9715
μB

Additional Information

Prototype ID

ABC2D2_31_spg72

Decomposition

NaMn(NiAs)2 MnAs Na3As

Computed at

2024-10-14 10:23:37.327878

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: agm044696011).

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 agm044696011
data_agm044696011
_cell_length_a     7.95468
_cell_length_b     7.95468
_cell_length_c     7.95468
_cell_angle_alpha  137.75677
_cell_angle_beta   136.53431
_cell_angle_gamma  62.21960
_cell_volume       230.00874
_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
  Na1 Na 0.67450 0.43129 0.75679 1.00000
  Na2 Na 0.32550 0.56871 0.24321 1.00000
  Na3 Na 0.82550 0.08229 0.25679 1.00000
  Na4 Na 0.17450 0.91771 0.74321 1.00000
  Mn1 Mn 0.75000 0.00000 0.75000 1.00000
  Mn2 Mn 0.25000 0.00000 0.25000 1.00000
  Ni1 Ni 0.75000 0.50000 0.25000 1.00000
  Ni2 Ni 0.25000 0.50000 0.75000 1.00000
  As1 As 0.59767 0.84187 0.24420 1.00000
  As2 As 0.09767 0.35347 0.25580 1.00000
  As3 As 0.90233 0.64653 0.74420 1.00000
  As4 As 0.40233 0.15813 0.75580 1.00000
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