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NdMn(NiAs)2

Alexandria ALEX

Alex-ID: agm045794010 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
NdMn(NiAs)2
Alex-ID
agm045794010
Elements
4
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
99.04
ų
Cell a
4.0853
Å
Cell b
4.0853
Å
Cell c
6.8523
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdMn(NiAs)2
Nd
1.00 · 16.7%
Mn
1.00 · 16.7%
Ni
2.00 · 33.3%
As
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0232
eV/atom
Formation energy
-0.6677
eV/atom
Corrected total energy
-38.8152
eV
Raw total energy
-38.8152
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0355
eV
DOS at Fermi level
3.7916
Total magnetisation
3.9786
μB

Additional Information

Prototype ID

ABC2D2_308_spg164

Decomposition

Nd(NiAs)2 Mn

Computed at

2025-04-13 23:22:35

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: agm045794010).

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 agm045794010
data_agm045794010
_cell_length_a     4.08530
_cell_length_b     4.08530
_cell_length_c     6.85229
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       99.04082
_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
  Nd1 Nd 0.00000 0.00000 0.50000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.33333 0.66667 0.15393 1.00000
  Ni2 Ni 0.66667 0.33333 0.84607 1.00000
  As1 As 0.33333 0.66667 0.77857 1.00000
  As2 As 0.66667 0.33333 0.22143 1.00000
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