CsRuN2
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1029960 · Space group: I4_1/amd (#141)
Basic Information
Formula
CsRuN2
MP-ID
mp-1029960
Elements
3
Sites
40
Density
5.3844
g/cm³
Volume
807.97
ų
Cell a
10.5513
Å
Cell b
13.5290
Å
Cell c
8.8158
Å
α Angle
89.93
°
β Angle
65.28
°
γ Angle
129.95
°
Space Group
I4_1/amd
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
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 |
|---|---|---|---|
| 29.04 | 3.0753 | 100.0 | (3,-1,2) |
| 29.07 | 3.0717 | 99.7 | (0,3,2) |
| 29.08 | 3.0710 | 99.6 | (1,-1,-2) |
| 29.12 | 3.0666 | 99.2 | (2,-3,2) |
| 29.49 | 3.0288 | 96.0 | (3,-4,0) |
| 29.52 | 3.0259 | 95.8 | (1,2,0) |
| 33.88 | 2.6457 | 1.3 | (2,1,3) |
| 33.90 | 2.6441 | 1.2 | (0,2,3) |
| 33.91 | 2.6437 | 1.2 | (3,-2,3) |
| 33.94 | 2.6412 | 1.3 | (1,-1,3) |
| 34.60 | 2.5921 | 1.2 | (4,-3,1) |
| 34.61 | 2.5915 | 1.2 | (3,0,1) |
| 34.62 | 2.5909 | 1.2 | (3,-3,-1) |
| 34.65 | 2.5888 | 1.2 | (2,0,-1) |
| 34.67 | 2.5876 | 1.2 | (2,-5,-1) |
| 34.68 | 2.5868 | 1.2 | (0,4,1) |
| 34.69 | 2.5859 | 1.2 | (3,-5,1) |
| 34.72 | 2.5839 | 1.2 | (1,-4,1) |
| 40.95 | 2.2039 | 30.6 | (2,0,4) |
| 42.16 | 2.1434 | 28.3 | (4,-2,0) |
| 42.27 | 2.1380 | 28.1 | (2,-6,0) |
| 51.23 | 1.7833 | 20.0 | (3,2,4) |
| 51.26 | 1.7823 | 20.0 | (1,-4,-4) |
| 51.27 | 1.7819 | 19.9 | (5,-4,4) |
Energy Properties
Formation Energy/atom
0.10055
eV/atom
Energy/atom
-17.09708
eV/atom
Energy above Hull
0.2451
eV/atom
Uncorrected Energy
-6.5638
eV/atom
Volume/atom
20.20
ų
c/a Ratio
0.8355
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0033
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 · 0.500
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
0.8036
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
55.540%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9194
smaller = more stable mixing
VEC
4.750
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-8.162
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.305
Family
Interstitial Alloy
Matrix Element
N · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1029960
Reference Citation
The crystal structure and related material properties of CsRuN2 were obtained from the Materials Project database (MP-ID: mp-1029960, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_CsRuN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.55128560
_cell_length_b 13.52904389
_cell_length_c 8.81575652
_cell_angle_alpha 89.93342368
_cell_angle_beta 65.27957130
_cell_angle_gamma 129.94752699
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsRuN2
_chemical_formula_sum 'Cs10 Ru10 N20'
_cell_volume 807.96940458
_cell_formula_units_Z 10
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
Cs Cs0 1 0.60384900 0.70113100 0.96612100 1.0
Cs Cs1 1 0.39604300 0.29881700 0.57002200 1.0
Cs Cs2 1 0.79841700 0.59721600 0.11880200 1.0
Cs Cs3 1 0.20166600 0.40278800 0.91721400 1.0
Cs Cs4 1 0.60277100 0.20066300 0.71105500 1.0
Cs Cs5 1 0.39736200 0.79941300 0.31372500 1.0
Cs Cs6 1 0.79843800 0.09789300 0.36319800 1.0
Cs Cs7 1 0.20149800 0.90209100 0.16174200 1.0
Cs Cs8 1 0.00006400 0.00003900 0.51448400 1.0
Cs Cs9 1 0.99991800 0.49996400 0.76461400 1.0
Ru Ru10 1 0.00000500 0.50006700 0.26542100 1.0
Ru Ru11 1 0.00003500 0.99997600 0.01511700 1.0
Ru Ru12 1 0.19947400 0.39920500 0.41451500 1.0
Ru Ru13 1 0.80037700 0.60065300 0.61419700 1.0
Ru Ru14 1 0.59909900 0.69973300 0.46511400 1.0
Ru Ru15 1 0.40095300 0.30026700 0.06415500 1.0
Ru Ru16 1 0.40079500 0.80020400 0.81523600 1.0
Ru Ru17 1 0.59918800 0.19981500 0.21604200 1.0
Ru Ru18 1 0.19956600 0.89942200 0.66605700 1.0
Ru Ru19 1 0.80048700 0.10066300 0.86572300 1.0
N N20 1 0.09779000 0.44838700 0.34117700 1.0
N N21 1 0.90223900 0.55161300 0.43888500 1.0
N N22 1 0.79891800 0.85055900 0.24062000 1.0
N N23 1 0.20091500 0.14933700 0.03952200 1.0
N N24 1 0.09812400 0.94862800 0.84151700 1.0
N N25 1 0.90186900 0.05136700 0.93956100 1.0
N N26 1 0.79919500 0.35053700 0.24101000 1.0
N N27 1 0.20091700 0.64950900 0.04004300 1.0
N N28 1 0.30004000 0.35006400 0.23896700 1.0
N N29 1 0.69991900 0.64999700 0.53889900 1.0
N N30 1 0.40009300 0.54999600 0.43895300 1.0
N N31 1 0.60004000 0.45009200 0.83887900 1.0
N N32 1 0.30000300 0.84990000 0.74113400 1.0
N N33 1 0.69998200 0.15003100 0.04104100 1.0
N N34 1 0.39982200 0.04987000 0.44121200 1.0
N N35 1 0.60009600 0.95006000 0.84094500 1.0
N N36 1 0.49962600 0.74967200 0.64039800 1.0
N N37 1 0.50039400 0.25032600 0.14004900 1.0
N N38 1 0.99972100 0.75006700 0.64037700 1.0
N N39 1 0.00029200 0.24996700 0.64005200 1.0
