Basic Information
Formula
NaLi2As
MP-ID
mp-1014873
Elements
3
Sites
4
Density
1.8837
g/cm³
Volume
98.55
ų
Cell a
6.9620
Å
Cell b
6.9620
Å
Cell c
6.9620
Å
α Angle
154.66
°
β Angle
136.75
°
γ Angle
50.79
°
Space Group
Immm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oI
Stability
No
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 |
|---|---|---|---|
| 14.08 | 6.2894 | 100.0 | (1,1,-1) |
| 18.68 | 4.7508 | 38.4 | (1,0,0) |
| 27.47 | 3.2467 | 8.9 | (2,1,-1) |
| 28.38 | 3.1447 | 23.0 | (2,2,-2) |
| 30.11 | 2.9676 | 11.6 | (0,1,0) |
| 34.17 | 2.6242 | 32.8 | (0,0,1) |
| 34.98 | 2.5654 | 15.4 | (1,-1,1) |
| 36.40 | 2.4685 | 4.2 | (1,2,-1) |
| 37.12 | 2.4219 | 36.8 | (1,1,0) |
| 37.88 | 2.3754 | 17.4 | (2,0,0) |
| 39.91 | 2.2588 | 6.7 | (3,2,-2) |
| 43.15 | 2.0965 | 7.7 | (3,3,-3) |
| 44.99 | 2.0148 | 25.4 | (2,2,-1) |
| 45.64 | 1.9879 | 12.2 | (3,1,-1) |
| 46.79 | 1.9417 | 4.3 | (2,3,-2) |
| 46.81 | 1.9408 | 6.9 | (1,0,1) |
| 51.37 | 1.7788 | 3.2 | (2,1,0) |
| 54.07 | 1.6960 | 1.5 | (4,3,-3) |
| 54.12 | 1.6947 | 2.3 | (2,-1,1) |
| 56.15 | 1.6379 | 13.9 | (3,3,-2) |
| 56.71 | 1.6234 | 6.7 | (4,2,-2) |
| 58.26 | 1.5836 | 1.1 | (3,0,0) |
| 58.72 | 1.5723 | 2.2 | (4,4,-4) |
| 59.71 | 1.5487 | 1.2 | (3,4,-3) |
Energy Properties
Formation Energy/atom
-0.27583
eV/atom
Energy/atom
-6.03711
eV/atom
Energy above Hull
0.4693
eV/atom
Uncorrected Energy
-2.5932
eV/atom
Volume/atom
24.64
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0004
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Li · 0.500
Element Family
Alkali-AlkEarth
Solute Fraction
0.500
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0397
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6442
J/mol·K
Ω Parameter
1.9780
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.604%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5272
smaller = more stable mixing
VEC
1.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.588
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1014873
Reference Citation
The crystal structure and related material properties of NaLi2As were obtained from the Materials Project database (MP-ID: mp-1014873, 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_NaLi2As
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.96195463
_cell_length_b 6.96195463
_cell_length_c 6.96195463
_cell_angle_alpha 154.66129909
_cell_angle_beta 136.75459637
_cell_angle_gamma 50.78592777
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaLi2As
_chemical_formula_sum 'Na1 Li2 As1'
_cell_volume 98.54709065
_cell_formula_units_Z 1
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 0.00000000 0.00000000 0.00000000 1.0
Li Li1 1 0.30634800 0.30634800 0.00000000 1.0
Li Li2 1 0.69365200 0.69365200 0.00000000 1.0
As As3 1 0.50000000 0.50000000 0.00000000 1.0
