Li19Mn5N9
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-674982 · Space group: C2 (#5)
Basic Information
Formula
Li19Mn5N9
MP-ID
mp-674982
Elements
3
Sites
33
Density
2.1861
g/cm³
Volume
404.59
ų
Cell a
7.4514
Å
Cell b
7.4514
Å
Cell c
11.3849
Å
α Angle
59.34
°
β Angle
59.34
°
γ Angle
50.85
°
Space Group
C2
Point Group
2
Crystal System
Monoclinic
Bravais Lattice
mC
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 |
|---|---|---|---|
| 9.41 | 9.3961 | 2.3 | (0,0,1) |
| 13.16 | 6.7262 | 5.8 | (1,1,1) |
| 15.96 | 5.5540 | 18.5 | (1,1,0) |
| 15.99 | 5.5444 | 4.7 | (1,0,0) |
| 16.11 | 5.5018 | 61.6 | (1,0,1) |
| 18.89 | 4.6980 | 2.6 | (0,0,2) |
| 21.06 | 4.2184 | 33.4 | (1,0,2) |
| 22.74 | 3.9107 | 14.0 | (1,1,-1) |
| 23.44 | 3.7950 | 4.6 | (1,1,3) |
| 24.58 | 3.6219 | 2.9 | (2,1,1) |
| 26.50 | 3.3631 | 9.5 | (2,2,2) |
| 27.84 | 3.2048 | 100.0 | (2,1,0) |
| 27.89 | 3.1992 | 52.5 | (1,-1,0) |
| 27.89 | 3.1990 | 6.3 | (2,2,1) |
| 28.15 | 3.1706 | 1.5 | (1,0,-2) |
| 28.47 | 3.1347 | 2.3 | (2,2,3) |
| 28.50 | 3.1320 | 2.3 | (0,0,3) |
| 29.49 | 3.0285 | 1.0 | (1,-1,1) |
| 30.95 | 2.8891 | 1.5 | (2,0,1) |
| 31.11 | 2.8747 | 4.5 | (1,1,-2) |
| 32.29 | 2.7722 | 6.5 | (2,0,0) |
| 33.90 | 2.6443 | 1.1 | (1,-1,2) |
| 34.59 | 2.5928 | 7.4 | (2,1,4) |
| 36.28 | 2.4762 | 8.1 | (2,0,-1) |
Energy Properties
Formation Energy/atom
-0.47157
eV/atom
Energy/atom
-6.56014
eV/atom
Energy above Hull
0.1230
eV/atom
Uncorrected Energy
-5.0956
eV/atom
Volume/atom
12.26
ų
c/a Ratio
1.5279
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
17.1129
μB
Mag. Ordering
FM
Mag. Sites
5
Magnetization/Volume
0.042300
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Li · 0.576
Element Family
Alkali-AlkEarth
Solute Fraction
0.424
Interstitial Fraction
0.273
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9581
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9659
J/mol·K
Ω Parameter
0.0369
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
26.039%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8868
smaller = more stable mixing
VEC
3.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-109.658
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8721
SS Former
0
Phase Tendency
AM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.481
Family
Interstitial Alloy
Matrix Element
Li · 0.576
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-674982
Reference Citation
The crystal structure and related material properties of Li19Mn5N9 were obtained from the Materials Project database (MP-ID: mp-674982, 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_Li19Mn5N9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45135909
_cell_length_b 7.45135909
_cell_length_c 11.38490682
_cell_angle_alpha 59.33722322
_cell_angle_beta 59.33722322
_cell_angle_gamma 50.85234328
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li19Mn5N9
_chemical_formula_sum 'Li19 Mn5 N9'
_cell_volume 404.58671281
_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
Li Li0 1 0.26387800 0.00229000 0.07460200 1.0
Li Li1 1 0.63478700 0.99977500 0.12180400 1.0
Li Li2 1 0.73922300 0.26393600 0.17166500 1.0
Li Li3 1 0.26727800 0.99115100 0.41786000 1.0
Li Li4 1 0.66679000 0.66610900 0.05299400 1.0
Li Li5 1 0.34153400 0.33345300 0.27288800 1.0
Li Li6 1 0.72027700 0.27972300 0.50000000 1.0
Li Li7 1 0.99928200 0.74031000 0.25344200 1.0
Li Li8 1 0.25969000 0.00071800 0.74655800 1.0
Li Li9 1 0.65710300 0.67362700 0.39127200 1.0
Li Li10 1 0.32637300 0.34289700 0.60872800 1.0
Li Li11 1 0.36574900 0.62703800 0.33395000 1.0
Li Li12 1 0.73606400 0.26077700 0.82833500 1.0
Li Li13 1 0.00884900 0.73272200 0.58214000 1.0
Li Li14 1 0.66654700 0.65846600 0.72711200 1.0
Li Li15 1 0.33389100 0.33321000 0.94700600 1.0
Li Li16 1 0.37296200 0.63425100 0.66605000 1.0
Li Li17 1 0.00022500 0.36521300 0.87819600 1.0
Li Li18 1 0.99771000 0.73612200 0.92539800 1.0
Mn Mn19 1 0.00329500 0.37240700 0.20995400 1.0
Mn Mn20 1 0.63087800 0.99801000 0.45853500 1.0
Mn Mn21 1 0.00199000 0.36912200 0.54146500 1.0
Mn Mn22 1 0.62759300 0.99670500 0.79004600 1.0
Mn Mn23 1 0.35978800 0.64021200 0.00000000 1.0
N N24 1 0.63839000 0.00256600 0.29547600 1.0
N N25 1 0.00065200 0.36563700 0.05464700 1.0
N N26 1 0.36503300 0.63754000 0.15950100 1.0
N N27 1 0.63248900 0.00053900 0.62279500 1.0
N N28 1 0.99946100 0.36751100 0.37720500 1.0
N N29 1 0.36577700 0.63422300 0.50000000 1.0
N N30 1 0.63436300 0.99934800 0.94535200 1.0
N N31 1 0.99743400 0.36161000 0.70452400 1.0
N N32 1 0.36246000 0.63496700 0.84049900 1.0
