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Na(Ni2As)4

Alexandria ALEX

Alex-ID: agm097901757 · Space group: Pm (#6)

Basic Information

Formula
Na(Ni2As)4
Alex-ID
agm097901757
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
177.31
ų
Cell a
3.7829
Å
Cell b
6.8543
Å
Cell c
7.4014
Å
α angle
67.51
°
β angle
90.00
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(Ni2As)4
Na
1.00 · 7.7%
Ni
8.00 · 61.5%
As
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0867
eV/atom
Formation energy
-0.2146
eV/atom
Corrected total energy
-68.9786
eV
Raw total energy
-68.9786
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3948
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_2200_spg38

Decomposition

Ni8As3 NaNi5As3 Ni

Computed at

2025-06-17 01:21:10

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: agm097901757).

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 agm097901757
data_agm097901757
_cell_length_a     3.78293
_cell_length_b     6.85435
_cell_length_c     7.40139
_cell_angle_alpha  67.50637
_cell_angle_beta   90.00238
_cell_angle_gamma  90.00916
_cell_volume       177.31418
_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 0.23057 0.08119 0.83092 1.00000
  Ni1 Ni 0.23068 0.19948 0.18548 1.00000
  Ni2 Ni 0.73087 0.67867 0.13485 1.00000
  Ni3 Ni 0.23083 0.55300 0.67946 1.00000
  Ni4 Ni 0.23083 0.45639 0.36282 1.00000
  Ni5 Ni 0.73083 0.77122 0.43672 1.00000
  Ni6 Ni 0.73085 0.15634 0.43572 1.00000
  Ni7 Ni 0.73074 0.38393 0.92925 1.00000
  Ni8 Ni 0.73090 0.77636 0.76595 1.00000
  As1 As 0.73058 0.02493 0.12871 1.00000
  As2 As 0.23077 0.57858 0.00162 1.00000
  As3 As 0.73075 0.40698 0.57806 1.00000
  As4 As 0.23080 0.93294 0.53045 1.00000
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