Ba(MoN2)2
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1029505 · Space group: Pa-3 (#205)
Basic Information
Formula
Ba(MoN2)2
MP-ID
mp-1029505
Elements
3
Sites
84
Density
5.4579
g/cm³
Volume
1,406.48
ų
Cell a
11.2041
Å
Cell b
11.2041
Å
Cell c
11.2041
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pa-3
Point Group
m-3
Crystal System
Cubic
Bravais Lattice
cP
Stability
No
Packing Fraction
0.5236
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 |
|---|---|---|---|
| 13.69 | 6.4687 | 3.4 | (1,1,1) |
| 15.82 | 5.6021 | 3.4 | (2,0,0) |
| 22.44 | 3.9613 | 6.4 | (2,2,0) |
| 23.83 | 3.7347 | 3.3 | (2,2,1) |
| 26.38 | 3.3782 | 100.0 | (3,1,1) |
| 27.58 | 3.2344 | 3.1 | (2,2,2) |
| 28.73 | 3.1075 | 45.2 | (3,2,0) |
| 29.84 | 2.9944 | 17.9 | (3,2,1) |
| 31.95 | 2.8010 | 16.6 | (4,0,0) |
| 32.96 | 2.7174 | 11.3 | (3,2,2) |
| 33.95 | 2.6408 | 13.0 | (4,1,1) |
| 34.91 | 2.5704 | 7.9 | (3,3,1) |
| 35.84 | 2.5053 | 31.4 | (4,2,0) |
| 36.76 | 2.4449 | 3.7 | (4,2,1) |
| 37.66 | 2.3887 | 4.6 | (3,3,2) |
| 39.40 | 2.2870 | 2.9 | (4,2,2) |
| 41.08 | 2.1973 | 9.7 | (4,3,1) |
| 41.90 | 2.1562 | 17.0 | (3,3,3) |
| 43.50 | 2.0806 | 6.9 | (5,2,0) |
| 44.28 | 2.0456 | 12.7 | (5,2,1) |
| 45.81 | 1.9806 | 16.4 | (4,4,0) |
| 47.31 | 1.9215 | 3.1 | (5,3,0) |
| 48.04 | 1.8938 | 1.1 | (5,3,1) |
| 48.77 | 1.8674 | 2.7 | (4,4,2) |
Energy Properties
Formation Energy/atom
-0.67787
eV/atom
Energy/atom
-8.81550
eV/atom
Energy above Hull
0.0037
eV/atom
Uncorrected Energy
-8.6092
eV/atom
Volume/atom
16.74
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
0.0007
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
N · 0.571
Element Family
Metalloid-Nonmetal
Solute Fraction
0.429
Interstitial Fraction
0.571
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9557
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9457
J/mol·K
Ω Parameter
0.1531
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
44.176%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.7547
smaller = more stable mixing
VEC
4.857
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-52.245
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8699
SS Former
0
Phase Tendency
AM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.533
Family
Interstitial Alloy
Matrix Element
N · 0.571
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1029505
Reference Citation
The crystal structure and related material properties of Ba(MoN2)2 were obtained from the Materials Project database (MP-ID: mp-1029505, 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_Ba(MoN2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.20411500
_cell_length_b 11.20411500
_cell_length_c 11.20411500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba(MoN2)2
_chemical_formula_sum 'Ba12 Mo24 N48'
_cell_volume 1406.47712583
_cell_formula_units_Z 12
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 0.00000000 1.0
Ba Ba1 1 0.50000000 0.00000000 0.50000000 1.0
Ba Ba2 1 0.00000000 0.50000000 0.50000000 1.0
Ba Ba3 1 0.00000000 0.00000000 0.00000000 1.0
Ba Ba4 1 0.12933000 0.87067000 0.37067000 1.0
Ba Ba5 1 0.87067000 0.37067000 0.12933000 1.0
Ba Ba6 1 0.37067000 0.12933000 0.87067000 1.0
Ba Ba7 1 0.62933000 0.62933000 0.62933000 1.0
Ba Ba8 1 0.87067000 0.12933000 0.62933000 1.0
Ba Ba9 1 0.12933000 0.62933000 0.87067000 1.0
Ba Ba10 1 0.62933000 0.87067000 0.12933000 1.0
Ba Ba11 1 0.37067000 0.37067000 0.37067000 1.0
Mo Mo12 1 0.39600100 0.69429100 0.34765700 1.0
Mo Mo13 1 0.60399900 0.19429100 0.15234300 1.0
Mo Mo14 1 0.10399900 0.30570900 0.84765700 1.0
Mo Mo15 1 0.89600100 0.80570900 0.65234300 1.0
Mo Mo16 1 0.34765700 0.39600100 0.69429100 1.0
Mo Mo17 1 0.15234300 0.60399900 0.19429100 1.0
Mo Mo18 1 0.84765700 0.10399900 0.30570900 1.0
Mo Mo19 1 0.65234300 0.89600100 0.80570900 1.0
Mo Mo20 1 0.69429100 0.34765700 0.39600100 1.0
Mo Mo21 1 0.19429100 0.15234300 0.60399900 1.0
Mo Mo22 1 0.30570900 0.84765700 0.10399900 1.0
Mo Mo23 1 0.80570900 0.65234300 0.89600100 1.0
Mo Mo24 1 0.60399900 0.30570900 0.65234300 1.0
Mo Mo25 1 0.39600100 0.80570900 0.84765700 1.0
Mo Mo26 1 0.89600100 0.69429100 0.15234300 1.0
Mo Mo27 1 0.10399900 0.19429100 0.34765700 1.0
Mo Mo28 1 0.65234300 0.60399900 0.30570900 1.0
Mo Mo29 1 0.84765700 0.39600100 0.80570900 1.0
Mo Mo30 1 0.15234300 0.89600100 0.69429100 1.0
Mo Mo31 1 0.34765700 0.10399900 0.19429100 1.0
Mo Mo32 1 0.30570900 0.65234300 0.60399900 1.0
Mo Mo33 1 0.80570900 0.84765700 0.39600100 1.0
Mo Mo34 1 0.69429100 0.15234300 0.89600100 1.0
Mo Mo35 1 0.19429100 0.34765700 0.10399900 1.0
N N36 1 0.37778400 0.83836900 0.25800500 1.0
N N37 1 0.62221600 0.33836900 0.24199500 1.0
N N38 1 0.12221600 0.16163100 0.75800500 1.0
N N39 1 0.87778400 0.66163100 0.74199500 1.0
N N40 1 0.25800500 0.37778400 0.83836900 1.0
N N41 1 0.24199500 0.62221600 0.33836900 1.0
N N42 1 0.75800500 0.12221600 0.16163100 1.0
N N43 1 0.74199500 0.87778400 0.66163100 1.0
N N44 1 0.83836900 0.25800500 0.37778400 1.0
N N45 1 0.33836900 0.24199500 0.62221600 1.0
N N46 1 0.16163100 0.75800500 0.12221600 1.0
N N47 1 0.66163100 0.74199500 0.87778400 1.0
N N48 1 0.62221600 0.16163100 0.74199500 1.0
N N49 1 0.37778400 0.66163100 0.75800500 1.0
N N50 1 0.87778400 0.83836900 0.24199500 1.0
N N51 1 0.12221600 0.33836900 0.25800500 1.0
N N52 1 0.74199500 0.62221600 0.16163100 1.0
N N53 1 0.75800500 0.37778400 0.66163100 1.0
N N54 1 0.24199500 0.87778400 0.83836900 1.0
N N55 1 0.25800500 0.12221600 0.33836900 1.0
N N56 1 0.16163100 0.74199500 0.62221600 1.0
N N57 1 0.66163100 0.75800500 0.37778400 1.0
N N58 1 0.83836900 0.24199500 0.87778400 1.0
N N59 1 0.33836900 0.25800500 0.12221600 1.0
N N60 1 0.42842800 0.73274800 0.51074000 1.0
N N61 1 0.57157200 0.23274800 0.98926000 1.0
N N62 1 0.07157200 0.26725200 0.01074000 1.0
N N63 1 0.92842800 0.76725200 0.48926000 1.0
N N64 1 0.51074000 0.42842800 0.73274800 1.0
N N65 1 0.98926000 0.57157200 0.23274800 1.0
N N66 1 0.01074000 0.07157200 0.26725200 1.0
N N67 1 0.48926000 0.92842800 0.76725200 1.0
N N68 1 0.73274800 0.51074000 0.42842800 1.0
N N69 1 0.23274800 0.98926000 0.57157200 1.0
N N70 1 0.26725200 0.01074000 0.07157200 1.0
N N71 1 0.76725200 0.48926000 0.92842800 1.0
N N72 1 0.57157200 0.26725200 0.48926000 1.0
N N73 1 0.42842800 0.76725200 0.01074000 1.0
N N74 1 0.92842800 0.73274800 0.98926000 1.0
N N75 1 0.07157200 0.23274800 0.51074000 1.0
N N76 1 0.48926000 0.57157200 0.26725200 1.0
N N77 1 0.01074000 0.42842800 0.76725200 1.0
N N78 1 0.98926000 0.92842800 0.73274800 1.0
N N79 1 0.51074000 0.07157200 0.23274800 1.0
N N80 1 0.26725200 0.48926000 0.57157200 1.0
N N81 1 0.76725200 0.01074000 0.42842800 1.0
N N82 1 0.73274800 0.98926000 0.92842800 1.0
N N83 1 0.23274800 0.51074000 0.07157200 1.0
