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Ba3NaN

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-8868 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Ba3NaN
MP-ID
mp-8868
Elements
3
Sites
10
Density
3.3764
g/cm³
Volume
441.62
ų
Cell a
8.5434
Å
Cell b
8.5434
Å
Cell c
6.9864
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
Hexagonal P
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
11.96 7.3988 28.4 (1,-1,0,0)
11.96 7.3988 56.7 (1,0,-1,0)
17.46 5.0797 12.3 (1,0,-1,1)
20.79 4.2717 5.6 (2,-1,-1,0)
24.06 3.6994 18.6 (2,0,-2,0)
24.06 3.6994 9.3 (0,2,-2,0)
25.50 3.4932 42.9 (0,0,0,2)
27.28 3.2694 25.0 (2,-2,0,1)
27.28 3.2693 100.0 (2,0,-2,1)
27.28 3.2693 25.0 (0,2,-2,1)
28.25 3.1588 6.9 (1,0,-1,-2)
28.25 3.1588 6.9 (1,0,-1,2)
32.00 2.7965 1.7 (3,-1,-2,0)
32.00 2.7965 1.7 (2,1,-3,0)
33.13 2.7042 1.2 (1,-2,1,2)
33.13 2.7042 3.7 (2,-1,-1,2)
33.13 2.7042 2.4 (1,1,-2,2)
34.55 2.5962 13.7 (3,-1,-2,1)
34.55 2.5962 11.0 (2,1,-3,-1)
34.55 2.5962 8.2 (2,1,-3,1)
35.34 2.5398 4.6 (2,-2,0,2)
35.34 2.5398 18.5 (2,0,-2,2)
35.34 2.5398 4.6 (0,2,-2,2)
36.43 2.4663 2.8 (3,0,-3,0)
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Energy Properties

Formation Energy/atom
-0.33197
eV/atom
Energy/atom
-3.41935
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-18.7561
eV/atom
Volume/atom
44.16
ų
c/a Ratio
0.8178

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0054
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų

Elastic Properties

KVRH
1.319
GPa
GVRH
2.319
GPa
Young's Modulus E
4.386
GPa
Poisson Ratio ν
-0.054
Pugh Ratio K/G
0.569
Vickers Hardness Est.
3.331
GPa
Ductility
Ductile
Anisotropy
-0.596
Lame λ
-0.227
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ba · 0.600
Element Family
Alkali-AlkEarth
Solute Fraction
0.400
Interstitial Fraction
0.200

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9503
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9005
J/mol·K
Ω Parameter
0.2922
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
29.953%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8561
smaller = more stable mixing
VEC
2.400
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-18.571
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8650
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.534
Family
Interstitial Alloy
Matrix Element
Ba · 0.600

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
-0.5960
Homogeneous Poisson ν
-0.0540
Debye Temperature
173.2
K
Sound Velocity
895.1
m/s
Homogeneity
-0.0540

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-8868
Reference Citation

The crystal structure and related material properties of Ba3NaN were obtained from the Materials Project database (MP-ID: mp-8868, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Ba3NaN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.54339625
_cell_length_b   8.54339429
_cell_length_c   6.98639627
_cell_angle_alpha   90.00001887
_cell_angle_beta   89.99999685
_cell_angle_gamma   120.00001879
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3NaN
_chemical_formula_sum   'Ba6 Na2 N2'
_cell_volume   441.61596392
_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
  Ba  Ba0  1  0.85669706  0.71339312  0.25000000  1.0
  Ba  Ba1  1  0.71339312  0.85669706  0.75000000  1.0
  Ba  Ba2  1  0.85669706  0.14330294  0.25000000  1.0
  Ba  Ba3  1  0.14330294  0.85669706  0.75000000  1.0
  Ba  Ba4  1  0.14330294  0.28660688  0.75000000  1.0
  Ba  Ba5  1  0.28660688  0.14330294  0.25000000  1.0
  Na  Na6  1  0.66666700  0.33333300  0.75000000  1.0
  Na  Na7  1  0.33333300  0.66666700  0.25000000  1.0
  N  N8  1  0.00000000  0.00000000  0.50000000  1.0
  N  N9  1  0.00000000  0.00000000  0.00000000  1.0
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