Ba14Na11Li5N6
高熵材料 HEAMP-ID: mp-645700 · Space group: F-43m (#216)
Basic Information
Formula
Ba14Na11Li5N6
MP-ID
mp-645700
Elements
4
Sites
36
Density
2.6569
g/cm³
Volume
1,433.89
ų
Cell a
12.6574
Å
Cell b
12.6574
Å
Cell c
12.6574
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
F-43m
Point Group
-43m
Crystal System
Cubic
Bravais Lattice
cF
Stability
No
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 8.56 | 10.3347 | 55.3 | (1,1,1) |
| 9.88 | 8.9501 | 62.5 | (1,1,0) |
| 13.99 | 6.3287 | 2.1 | (2,1,1) |
| 16.42 | 5.3971 | 7.9 | (2,2,1) |
| 17.16 | 5.1674 | 24.3 | (2,2,2) |
| 21.64 | 4.1066 | 9.4 | (3,2,2) |
| 24.36 | 3.6539 | 21.7 | (3,3,2) |
| 25.86 | 3.4449 | 100.0 | (3,3,3) |
| 28.20 | 3.1643 | 85.7 | (4,2,2) |
| 29.52 | 3.0257 | 3.5 | (4,3,2) |
| 29.95 | 2.9834 | 3.4 | (4,3,3) |
| 31.61 | 2.8303 | 4.3 | (4,3,1) |
| 32.81 | 2.7298 | 1.5 | (4,4,3) |
| 33.20 | 2.6986 | 7.1 | (4,4,2) |
| 35.83 | 2.5065 | 3.1 | (5,3,3) |
| 36.19 | 2.4823 | 35.5 | (5,3,2) |
| 38.64 | 2.3304 | 27.7 | (5,4,4) |
| 40.31 | 2.2375 | 8.6 | (4,4,0) |
| 41.28 | 2.1869 | 5.7 | (5,5,3) |
| 41.60 | 2.1707 | 3.0 | (5,5,4) |
| 42.87 | 2.1096 | 15.3 | (5,5,2) |
| 43.80 | 2.0669 | 24.3 | (5,5,5) |
| 46.20 | 1.9648 | 1.9 | (6,5,4) |
| 46.50 | 1.9531 | 2.7 | (6,5,3) |
Energy Properties
Formation Energy/atom
-0.24673
eV/atom
Energy/atom
-3.05781
eV/atom
Energy above Hull
0.0464
eV/atom
Uncorrected Energy
-2.9976
eV/atom
Volume/atom
39.83
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
0.0074
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
Ba · 0.389
Element Family
Alkali-AlkEarth
Solute Fraction
0.611
Interstitial Fraction
0.167
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3024
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.8279
J/mol·K
Ω Parameter
0.1651
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
28.137%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.7908
smaller = more stable mixing
VEC
2.056
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-37.765
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9395
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-645700
Reference Citation
The crystal structure and related material properties of Ba14Na11Li5N6 were obtained from the Materials Project database (MP-ID: mp-645700, 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_Ba14Na11Li5N6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.65737119
_cell_length_b 12.65737119
_cell_length_c 12.65737119
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba14Na11Li5N6
_chemical_formula_sum 'Ba14 Na11 Li5 N6'
_cell_volume 1433.88906018
_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
Ba Ba0 1 0.28536800 0.71463200 0.71463200 1.0
Ba Ba1 1 0.10238700 0.10238700 0.10238700 1.0
Ba Ba2 1 0.10238700 0.10238700 0.69283900 1.0
Ba Ba3 1 0.89675300 0.89675300 0.89675300 1.0
Ba Ba4 1 0.89675300 0.89675300 0.30974000 1.0
Ba Ba5 1 0.89675300 0.30974000 0.89675300 1.0
Ba Ba6 1 0.28536800 0.28536800 0.71463200 1.0
Ba Ba7 1 0.28536800 0.71463200 0.28536800 1.0
Ba Ba8 1 0.71463200 0.28536800 0.71463200 1.0
Ba Ba9 1 0.10238700 0.69283900 0.10238700 1.0
Ba Ba10 1 0.30974000 0.89675300 0.89675300 1.0
Ba Ba11 1 0.71463200 0.71463200 0.28536800 1.0
Ba Ba12 1 0.69283900 0.10238700 0.10238700 1.0
Ba Ba13 1 0.71463200 0.28536800 0.28536800 1.0
Na Na14 1 0.32969000 0.01092900 0.32969000 1.0
Na Na15 1 0.51035700 0.98964300 0.98964300 1.0
Na Na16 1 0.32969000 0.32969000 0.32969000 1.0
Na Na17 1 0.51035700 0.51035700 0.98964300 1.0
Na Na18 1 0.98964300 0.51035700 0.51035700 1.0
Na Na19 1 0.50000000 0.50000000 0.50000000 1.0
Na Na20 1 0.98964300 0.98964300 0.51035700 1.0
Na Na21 1 0.32969000 0.32969000 0.01092900 1.0
Na Na22 1 0.51035700 0.98964300 0.51035700 1.0
Na Na23 1 0.98964300 0.51035700 0.98964300 1.0
Na Na24 1 0.01092900 0.32969000 0.32969000 1.0
Li Li25 1 0.64302700 0.64302700 0.64302700 1.0
Li Li26 1 0.64302700 0.64302700 0.07092000 1.0
Li Li27 1 0.64302700 0.07092000 0.64302700 1.0
Li Li28 1 0.07092000 0.64302700 0.64302700 1.0
Li Li29 1 0.00000000 0.00000000 0.00000000 1.0
N N30 1 0.14544700 0.14544700 0.85455300 1.0
N N31 1 0.85455300 0.85455300 0.14544700 1.0
N N32 1 0.14544700 0.85455300 0.14544700 1.0
N N33 1 0.14544700 0.85455300 0.85455300 1.0
N N34 1 0.85455300 0.14544700 0.14544700 1.0
N N35 1 0.85455300 0.14544700 0.85455300 1.0
