RbMnN2
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1029835 · Space group: Fd-3m (#227)
Basic Information
Formula
RbMnN2
MP-ID
mp-1029835
Elements
3
Sites
64
Density
4.2719
g/cm³
Volume
1,047.48
ų
Cell a
5.7046
Å
Cell b
11.4117
Å
Cell c
16.0906
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Fd-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cF
Stability
Yes
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 22)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 31.35 | 2.8529 | 25.1 | (0,4,0) |
| 31.36 | 2.8523 | 25.1 | (2,0,0) |
| 31.40 | 2.8485 | 100.0 | (1,2,4) |
| 36.96 | 2.4322 | 3.8 | (1,4,2) |
| 36.96 | 2.4319 | 3.8 | (2,2,2) |
| 37.04 | 2.4271 | 1.9 | (0,2,6) |
| 37.04 | 2.4270 | 1.9 | (1,0,6) |
| 44.94 | 2.0171 | 12.1 | (2,4,0) |
| 45.08 | 2.0113 | 6.0 | (0,0,8) |
| 55.85 | 1.6463 | 18.1 | (1,6,4) |
| 55.85 | 1.6460 | 18.1 | (3,2,4) |
| 55.93 | 1.6439 | 9.0 | (0,4,8) |
| 55.94 | 1.6437 | 9.0 | (2,0,8) |
| 65.43 | 1.4265 | 3.6 | (0,8,0) |
| 65.44 | 1.4261 | 3.6 | (4,0,0) |
| 65.54 | 1.4243 | 14.4 | (2,4,8) |
| 74.35 | 1.2758 | 3.8 | (2,8,0) |
| 74.36 | 1.2756 | 3.7 | (4,4,0) |
| 74.38 | 1.2754 | 7.5 | (3,6,4) |
| 74.58 | 1.2724 | 7.5 | (1,2,12) |
| 82.99 | 1.1635 | 2.1 | (0,8,8) |
| 83.01 | 1.1634 | 2.1 | (4,0,8) |
Energy Properties
Formation Energy/atom
-0.45233
eV/atom
Energy/atom
-7.15711
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-6.9766
eV/atom
Volume/atom
16.37
ų
c/a Ratio
2.8207
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.5894
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000560
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
N · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.500
High-Entropy Alloy Features
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
0.1410
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
51.033%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9627
smaller = more stable mixing
VEC
4.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-30.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
AM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.469
Family
Interstitial Alloy
Matrix Element
N · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1029835
Reference Citation
The crystal structure and related material properties of RbMnN2 were obtained from the Materials Project database (MP-ID: mp-1029835, 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_RbMnN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70456700
_cell_length_b 11.41167900
_cell_length_c 16.09058900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbMnN2
_chemical_formula_sum 'Rb16 Mn16 N32'
_cell_volume 1047.47622400
_cell_formula_units_Z 16
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
Rb Rb0 1 0.24994500 0.00005500 0.43750700 1.0
Rb Rb1 1 0.74994500 0.49994500 0.56249300 1.0
Rb Rb2 1 0.75005500 0.50005500 0.06249300 1.0
Rb Rb3 1 0.25005500 0.99994500 0.93750700 1.0
Rb Rb4 1 0.75005500 0.99994500 0.56249300 1.0
Rb Rb5 1 0.25005500 0.50005500 0.43750700 1.0
Rb Rb6 1 0.24994500 0.49994500 0.93750700 1.0
Rb Rb7 1 0.74994500 0.00005500 0.06249300 1.0
Rb Rb8 1 0.25512900 0.25006600 0.31250600 1.0
Rb Rb9 1 0.75512900 0.24993400 0.68749400 1.0
Rb Rb10 1 0.74487100 0.75006600 0.18749400 1.0
Rb Rb11 1 0.24487100 0.74993400 0.81250600 1.0
Rb Rb12 1 0.74487100 0.74993400 0.68749400 1.0
Rb Rb13 1 0.24487100 0.75006600 0.31250600 1.0
Rb Rb14 1 0.25512900 0.24993400 0.81250600 1.0
Rb Rb15 1 0.75512900 0.25006600 0.18749400 1.0
Mn Mn16 1 0.75005900 0.99999300 0.31253700 1.0
Mn Mn17 1 0.25005900 0.50000700 0.68746300 1.0
Mn Mn18 1 0.24994100 0.49999300 0.18746300 1.0
Mn Mn19 1 0.74994100 0.00000700 0.81253700 1.0
Mn Mn20 1 0.24994100 0.00000700 0.68746300 1.0
Mn Mn21 1 0.74994100 0.49999300 0.31253700 1.0
Mn Mn22 1 0.75005900 0.50000700 0.81253700 1.0
Mn Mn23 1 0.25005900 0.99999300 0.18746300 1.0
Mn Mn24 1 0.75329400 0.24999900 0.43750800 1.0
Mn Mn25 1 0.25329400 0.25000100 0.56249200 1.0
Mn Mn26 1 0.24670600 0.74999900 0.06249200 1.0
Mn Mn27 1 0.74670600 0.75000100 0.93750800 1.0
Mn Mn28 1 0.24670600 0.75000100 0.56249200 1.0
Mn Mn29 1 0.74670600 0.74999900 0.43750800 1.0
Mn Mn30 1 0.75329400 0.25000100 0.93750800 1.0
Mn Mn31 1 0.25329400 0.24999900 0.06249200 1.0
N N32 1 0.00544200 0.25004400 0.49894300 1.0
N N33 1 0.50544200 0.24995600 0.50105700 1.0
N N34 1 0.99455800 0.75004400 0.00105700 1.0
N N35 1 0.49455800 0.74995600 0.99894300 1.0
N N36 1 0.99455800 0.74995600 0.50105700 1.0
N N37 1 0.49455800 0.75004400 0.49894300 1.0
N N38 1 0.00544200 0.24995600 0.99894300 1.0
N N39 1 0.50544200 0.25004400 0.00105700 1.0
N N40 1 0.75063500 0.37501600 0.37506000 1.0
N N41 1 0.25063500 0.12498400 0.62494000 1.0
N N42 1 0.24936500 0.87501600 0.12494000 1.0
N N43 1 0.74936500 0.62498400 0.87506000 1.0
N N44 1 0.24936500 0.62498400 0.62494000 1.0
N N45 1 0.74936500 0.87501600 0.37506000 1.0
N N46 1 0.75063500 0.12498400 0.87506000 1.0
N N47 1 0.25063500 0.37501600 0.12494000 1.0
N N48 1 0.75089700 0.12499500 0.37503600 1.0
N N49 1 0.25089700 0.37500500 0.62496400 1.0
N N50 1 0.24910300 0.62499500 0.12496400 1.0
N N51 1 0.74910300 0.87500500 0.87503600 1.0
N N52 1 0.24910300 0.87500500 0.62496400 1.0
N N53 1 0.74910300 0.62499500 0.37503600 1.0
N N54 1 0.75089700 0.37500500 0.87503600 1.0
N N55 1 0.25089700 0.12499500 0.12496400 1.0
N N56 1 0.50008400 0.49996300 0.24993200 1.0
N N57 1 0.00008400 0.00003700 0.75006800 1.0
N N58 1 0.49991600 0.99996300 0.25006800 1.0
N N59 1 0.99991600 0.50003700 0.74993200 1.0
N N60 1 0.49991600 0.50003700 0.75006800 1.0
N N61 1 0.99991600 0.99996300 0.24993200 1.0
N N62 1 0.50008400 0.00003700 0.74993200 1.0
N N63 1 0.00008400 0.49996300 0.25006800 1.0
