BaNaMg6
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1017318 · Space group: Amm2 (#38)
Basic Information
Formula
BaNaMg6
MP-ID
mp-1017318
Elements
3
Sites
16
Density
2.1866
g/cm³
Volume
464.98
ų
Cell a
5.4003
Å
Cell b
6.9995
Å
Cell c
12.3013
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Amm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oC
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 |
|---|---|---|---|
| 14.40 | 6.1507 | 26.4 | (0,0,2) |
| 14.56 | 6.0836 | 48.8 | (0,1,1) |
| 16.41 | 5.4003 | 23.0 | (1,0,0) |
| 21.90 | 4.0581 | 25.7 | (1,0,2) |
| 22.01 | 4.0386 | 52.7 | (1,1,1) |
| 25.17 | 3.5380 | 17.5 | (0,1,3) |
| 25.45 | 3.4997 | 8.0 | (0,2,0) |
| 29.04 | 3.0753 | 15.1 | (0,0,4) |
| 29.36 | 3.0418 | 34.6 | (0,2,2) |
| 30.20 | 2.9595 | 19.8 | (1,1,3) |
| 30.44 | 2.9369 | 10.0 | (1,2,0) |
| 33.18 | 2.7001 | 35.1 | (2,0,0) |
| 33.53 | 2.6724 | 54.7 | (1,0,4) |
| 33.82 | 2.6503 | 100.0 | (1,2,2) |
| 36.34 | 2.4724 | 5.6 | (2,0,2) |
| 36.40 | 2.4680 | 10.8 | (2,1,1) |
| 38.80 | 2.3211 | 6.9 | (0,1,5) |
| 38.99 | 2.3101 | 6.6 | (0,2,4) |
| 39.30 | 2.2923 | 6.5 | (0,3,1) |
| 42.10 | 2.1465 | 8.8 | (2,1,3) |
| 42.28 | 2.1378 | 4.1 | (2,2,0) |
| 42.39 | 2.1324 | 6.3 | (1,1,5) |
| 42.56 | 2.1240 | 6.2 | (1,2,4) |
| 42.86 | 2.1101 | 6.1 | (1,3,1) |
Energy Properties
Formation Energy/atom
0.14621
eV/atom
Energy/atom
-1.48423
eV/atom
Energy above Hull
0.1788
eV/atom
Uncorrected Energy
-1.4842
eV/atom
Volume/atom
29.06
ų
c/a Ratio
2.2779
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0048
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.750
Element Family
Alkali-AlkEarth
Solute Fraction
0.250
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.7356
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.1160
J/mol·K
Ω Parameter
4.3661
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.154%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1735
smaller = more stable mixing
VEC
1.875
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.210
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6696
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.629
Family
Mg-based Alloy
Matrix Element
Mg · 0.750
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1017318
Reference Citation
The crystal structure and related material properties of BaNaMg6 were obtained from the Materials Project database (MP-ID: mp-1017318, 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_BaNaMg6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40028100
_cell_length_b 6.99945600
_cell_length_c 12.30134400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaNaMg6
_chemical_formula_sum 'Ba2 Na2 Mg12'
_cell_volume 464.97886164
_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 0.50000000 0.50000000 0.16895400 1.0
Ba Ba1 1 0.50000000 0.00000000 0.66895400 1.0
Na Na2 1 0.00000000 0.50000000 0.34391700 1.0
Na Na3 1 0.00000000 0.00000000 0.84391700 1.0
Mg Mg4 1 0.00000000 0.77093900 0.07543800 1.0
Mg Mg5 1 0.00000000 0.22906100 0.07543800 1.0
Mg Mg6 1 0.00000000 0.00000000 0.33189800 1.0
Mg Mg7 1 0.50000000 0.24928600 0.42211300 1.0
Mg Mg8 1 0.50000000 0.75071400 0.42211300 1.0
Mg Mg9 1 0.50000000 0.00000000 0.16013000 1.0
Mg Mg10 1 0.00000000 0.27093900 0.57543800 1.0
Mg Mg11 1 0.00000000 0.72906100 0.57543800 1.0
Mg Mg12 1 0.00000000 0.50000000 0.83189800 1.0
Mg Mg13 1 0.50000000 0.74928600 0.92211300 1.0
Mg Mg14 1 0.50000000 0.25071400 0.92211300 1.0
Mg Mg15 1 0.50000000 0.50000000 0.66013000 1.0
