Basic Information
Formula
NaNi5As3
MP-ID
mp-3294154
Elements
3
Sites
18
Density
6.9344
g/cm³
Volume
259.21
ų
Cell a
6.3549
Å
Cell b
6.3549
Å
Cell c
11.6899
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
146.70
°
Space Group
Cmcm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oC
Stability
Yes
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 14.55 | 6.0885 | 27.5 | (1,-1,0) |
| 15.16 | 5.8450 | 100.0 | (0,0,2) |
| 16.42 | 5.4000 | 78.6 | (1,-1,1) |
| 21.07 | 4.2165 | 1.2 | (1,-1,2) |
| 25.53 | 3.4892 | 7.6 | (1,0,0) |
| 26.66 | 3.3434 | 27.5 | (1,0,1) |
| 27.17 | 3.2820 | 8.3 | (1,-1,3) |
| 29.34 | 3.0442 | 12.7 | (2,-2,0) |
| 29.82 | 2.9960 | 5.2 | (1,0,2) |
| 30.34 | 2.9460 | 10.4 | (2,-2,1) |
| 30.59 | 2.9225 | 7.3 | (0,0,4) |
| 33.05 | 2.7107 | 10.4 | (2,-1,0) |
| 33.18 | 2.7000 | 1.6 | (2,-2,2) |
| 34.50 | 2.5994 | 51.5 | (1,0,3) |
| 36.54 | 2.4591 | 46.6 | (2,-1,2) |
| 37.49 | 2.3989 | 12.3 | (2,-2,3) |
| 40.25 | 2.2404 | 61.5 | (1,0,4) |
| 40.54 | 2.2252 | 8.5 | (2,-1,3) |
| 41.37 | 2.1826 | 6.9 | (1,-1,5) |
| 42.90 | 2.1082 | 7.8 | (2,-2,4) |
| 44.77 | 2.0244 | 37.1 | (3,-2,0) |
| 45.35 | 1.9996 | 6.9 | (3,-3,1) |
| 45.47 | 1.9948 | 23.9 | (3,-2,1) |
| 45.65 | 1.9874 | 11.3 | (2,-1,4) |
Energy Properties
Formation Energy/atom
-0.36126
eV/atom
Energy/atom
-12.31630
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-12.3163
eV/atom
Volume/atom
14.40
ų
c/a Ratio
1.8395
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0039
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ni · 0.556
Element Family
3d-TM
Solute Fraction
0.444
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9369
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.7893
J/mol·K
Ω Parameter
1.7827
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.383%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3615
smaller = more stable mixing
VEC
6.667
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-5.962
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8528
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3294154
Reference Citation
The crystal structure and related material properties of NaNi5As3 were obtained from the Materials Project database (MP-ID: mp-3294154, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_NaNi5As3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.35493203
_cell_length_b 6.35493217
_cell_length_c 11.68994273
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 146.69820596
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaNi5As3
_chemical_formula_sum 'Na2 Ni10 As6'
_cell_volume 259.20615414
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.16261528 0.83738472 0.25000000 1.0
Na Na1 1 0.83738472 0.16261528 0.75000000 1.0
Ni Ni2 1 0.19416431 0.80583569 0.93505016 1.0
Ni Ni3 1 0.80583569 0.19416431 0.43505016 1.0
Ni Ni4 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni5 1 0.00000000 0.00000000 0.50000000 1.0
Ni Ni6 1 0.55148948 0.44851052 0.64263590 1.0
Ni Ni7 1 0.44851052 0.55148948 0.35736410 1.0
Ni Ni8 1 0.44851052 0.55148948 0.14263590 1.0
Ni Ni9 1 0.19416431 0.80583569 0.56494984 1.0
Ni Ni10 1 0.80583569 0.19416431 0.06494984 1.0
Ni Ni11 1 0.55148948 0.44851052 0.85736410 1.0
As As12 1 0.62084463 0.37915537 0.45202369 1.0
As As13 1 0.11547368 0.88452632 0.75000000 1.0
As As14 1 0.62084463 0.37915537 0.04797631 1.0
As As15 1 0.37915537 0.62084463 0.95202369 1.0
As As16 1 0.88452632 0.11547368 0.25000000 1.0
As As17 1 0.37915537 0.62084463 0.54797631 1.0
