Ca11SmSn4N3
High-Entropy Materials HEAMP-ID: mp-3296833 · Space group: Pmmm (#47)
Basic Information
Formula
Ca11SmSn4N3
MP-ID
mp-3296833
Elements
4
Sites
19
Density
3.8551
g/cm³
Volume
477.29
ų
Cell a
4.8819
Å
Cell b
4.9278
Å
Cell c
19.8402
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pmmm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
Stability
Yes
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 |
|---|---|---|---|
| 4.45 | 19.8402 | 27.7 | (0,0,1) |
| 8.91 | 9.9201 | 4.6 | (0,0,2) |
| 13.39 | 6.6134 | 2.1 | (0,0,3) |
| 17.88 | 4.9601 | 1.8 | (0,0,4) |
| 18.00 | 4.9278 | 11.5 | (0,1,0) |
| 18.17 | 4.8819 | 2.0 | (1,0,0) |
| 18.55 | 4.7825 | 1.1 | (0,1,1) |
| 18.72 | 4.7405 | 2.7 | (1,0,1) |
| 20.12 | 4.4133 | 3.9 | (0,1,2) |
| 22.64 | 3.9277 | 2.0 | (1,0,3) |
| 25.48 | 3.4958 | 4.7 | (0,1,4) |
| 25.60 | 3.4793 | 16.1 | (1,0,4) |
| 25.69 | 3.4681 | 4.7 | (1,1,0) |
| 26.08 | 3.4163 | 1.3 | (1,1,1) |
| 27.24 | 3.2738 | 1.3 | (1,1,2) |
| 31.48 | 2.8423 | 100.0 | (1,1,4) |
| 32.71 | 2.7378 | 2.2 | (1,0,6) |
| 34.34 | 2.6113 | 1.3 | (1,1,5) |
| 36.22 | 2.4800 | 18.8 | (0,0,8) |
| 36.47 | 2.4639 | 19.8 | (0,2,0) |
| 36.82 | 2.4409 | 19.2 | (2,0,0) |
| 37.58 | 2.3932 | 2.0 | (1,1,6) |
| 40.73 | 2.2153 | 3.4 | (0,1,8) |
| 41.27 | 2.1873 | 3.4 | (2,1,0) |
Energy Properties
Formation Energy/atom
-0.95884
eV/atom
Energy/atom
-13.24964
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-13.2496
eV/atom
Volume/atom
25.12
ų
c/a Ratio
4.0641
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.9976
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.002090
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ca · 0.579
Element Family
Alkali-AlkEarth
Solute Fraction
0.421
Interstitial Fraction
0.158
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0909
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.0695
J/mol·K
Ω Parameter
0.1141
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
26.228%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.7539
smaller = more stable mixing
VEC
3.105
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-66.176
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7869
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3296833
Reference Citation
The crystal structure and related material properties of Ca11SmSn4N3 were obtained from the Materials Project database (MP-ID: mp-3296833, 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_Ca11SmSn4N3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88184750
_cell_length_b 4.92782759
_cell_length_c 19.84019008
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca11SmSn4N3
_chemical_formula_sum 'Ca11 Sm1 Sn4 N3'
_cell_volume 477.29352506
_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
Ca Ca0 1 0.50000000 0.50000000 0.86276778 1.0
Ca Ca1 1 0.50000000 0.50000000 0.13723222 1.0
Ca Ca2 1 0.50000000 0.50000000 0.37486616 1.0
Ca Ca3 1 0.50000000 0.50000000 0.62513384 1.0
Ca Ca4 1 0.50000000 0.00000000 0.00000000 1.0
Ca Ca5 1 0.50000000 0.00000000 0.25450697 1.0
Ca Ca6 1 0.50000000 0.00000000 0.74549303 1.0
Ca Ca7 1 0.00000000 0.50000000 0.00000000 1.0
Ca Ca8 1 0.00000000 0.50000000 0.25472815 1.0
Ca Ca9 1 0.00000000 0.50000000 0.50000000 1.0
Ca Ca10 1 0.00000000 0.50000000 0.74527185 1.0
Sm Sm11 1 0.50000000 0.00000000 0.50000000 1.0
Sn Sn12 1 0.00000000 0.00000000 0.88150701 1.0
Sn Sn13 1 0.00000000 0.00000000 0.11849299 1.0
Sn Sn14 1 0.00000000 0.00000000 0.37964591 1.0
Sn Sn15 1 0.00000000 0.00000000 0.62035409 1.0
N N16 1 0.50000000 0.50000000 0.25193510 1.0
N N17 1 0.50000000 0.50000000 0.50000000 1.0
N N18 1 0.50000000 0.50000000 0.74806490 1.0
