Sr3YbCN4
High-Entropy Materials HEAMP-ID: mp-3295229 · Space group: Pnma (#62)
Basic Information
Formula
Sr3YbCN4
MP-ID
mp-3295229
Elements
4
Sites
36
Density
5.2475
g/cm³
Volume
637.88
ų
Cell a
3.7581
Å
Cell b
12.0418
Å
Cell c
14.0956
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pnma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
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 |
|---|---|---|---|
| 9.66 | 9.1557 | 34.2 | (0,1,1) |
| 12.56 | 7.0478 | 18.1 | (0,0,2) |
| 16.01 | 5.5369 | 23.6 | (0,2,1) |
| 20.29 | 4.3771 | 4.7 | (0,1,3) |
| 23.04 | 3.8604 | 1.8 | (0,3,1) |
| 24.02 | 3.7041 | 3.2 | (0,2,3) |
| 24.51 | 3.6312 | 3.0 | (1,0,1) |
| 25.54 | 3.4879 | 1.1 | (0,3,2) |
| 25.62 | 3.4766 | 5.5 | (1,1,1) |
| 26.35 | 3.3821 | 16.8 | (0,1,4) |
| 27.91 | 3.1971 | 46.5 | (1,1,2) |
| 27.99 | 3.1880 | 2.6 | (1,2,0) |
| 28.71 | 3.1095 | 1.6 | (1,2,1) |
| 29.37 | 3.0413 | 4.7 | (0,2,4) |
| 29.68 | 3.0104 | 44.1 | (0,4,0) |
| 30.36 | 2.9440 | 10.8 | (0,4,1) |
| 30.46 | 2.9348 | 2.8 | (1,0,3) |
| 30.78 | 2.9047 | 100.0 | (1,2,2) |
| 31.37 | 2.8513 | 29.5 | (1,1,3) |
| 32.34 | 2.7685 | 2.3 | (0,4,2) |
| 32.62 | 2.7449 | 17.8 | (0,1,5) |
| 33.27 | 2.6928 | 4.8 | (1,3,1) |
| 33.85 | 2.6482 | 30.4 | (0,3,4) |
| 33.98 | 2.6381 | 3.4 | (1,2,3) |
Energy Properties
Formation Energy/atom
-0.90901
eV/atom
Energy/atom
-15.17886
eV/atom
Energy above Hull
0.0803
eV/atom
Uncorrected Energy
-15.1789
eV/atom
Volume/atom
17.72
ų
c/a Ratio
3.7508
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0076
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
N · 0.444
Element Family
Metalloid-Nonmetal
Solute Fraction
0.556
Interstitial Fraction
0.556
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2149
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.1006
J/mol·K
Ω Parameter
6.4083
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
46.291%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9831
smaller = more stable mixing
VEC
4.889
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.458
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8764
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295229
Reference Citation
The crystal structure and related material properties of Sr3YbCN4 were obtained from the Materials Project database (MP-ID: mp-3295229, 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…
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Raw CIF Data
# generated using pymatgen
data_Sr3YbCN4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75806203
_cell_length_b 12.04174560
_cell_length_c 14.09560698
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3YbCN4
_chemical_formula_sum 'Sr12 Yb4 C4 N16'
_cell_volume 637.87733906
_cell_formula_units_Z 4
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
Sr Sr0 1 0.75000000 0.88973078 0.38976367 1.0
Sr Sr1 1 0.25000000 0.11026922 0.61023633 1.0
Sr Sr2 1 0.25000000 0.61026922 0.88976367 1.0
Sr Sr3 1 0.75000000 0.38973078 0.11023633 1.0
Sr Sr4 1 0.75000000 0.65235949 0.24950489 1.0
Sr Sr5 1 0.25000000 0.34764051 0.75049511 1.0
Sr Sr6 1 0.25000000 0.84764051 0.74950489 1.0
Sr Sr7 1 0.75000000 0.15235949 0.25049511 1.0
Sr Sr8 1 0.75000000 0.87789020 0.95990804 1.0
Sr Sr9 1 0.25000000 0.12210980 0.04009196 1.0
Sr Sr10 1 0.25000000 0.62210980 0.45990804 1.0
Sr Sr11 1 0.75000000 0.37789020 0.54009196 1.0
Yb Yb12 1 0.75000000 0.60631622 0.67471256 1.0
Yb Yb13 1 0.25000000 0.39368378 0.32528744 1.0
Yb Yb14 1 0.25000000 0.89368378 0.17471256 1.0
Yb Yb15 1 0.75000000 0.10631622 0.82528744 1.0
C C16 1 0.75000000 0.84474873 0.58484215 1.0
C C17 1 0.25000000 0.15525127 0.41515785 1.0
C C18 1 0.25000000 0.65525127 0.08484215 1.0
C C19 1 0.75000000 0.34474873 0.91515785 1.0
N N20 1 0.75000000 0.74994386 0.55150904 1.0
N N21 1 0.25000000 0.25005614 0.44849096 1.0
N N22 1 0.25000000 0.75005614 0.05150904 1.0
N N23 1 0.75000000 0.24994386 0.94849096 1.0
N N24 1 0.75000000 0.94078475 0.61563335 1.0
N N25 1 0.25000000 0.05921525 0.38436665 1.0
N N26 1 0.25000000 0.55921525 0.11563335 1.0
N N27 1 0.75000000 0.44078475 0.88436665 1.0
N N28 1 0.75000000 0.49877259 0.37136384 1.0
N N29 1 0.25000000 0.50122741 0.62863616 1.0
N N30 1 0.25000000 0.00122741 0.87136384 1.0
N N31 1 0.75000000 0.99877259 0.12863616 1.0
N N32 1 0.75000000 0.71976572 0.81379290 1.0
N N33 1 0.25000000 0.28023428 0.18620710 1.0
N N34 1 0.25000000 0.78023428 0.31379290 1.0
N N35 1 0.75000000 0.21976572 0.68620710 1.0
