NaCa12Sn3N4
High-Entropy Materials HEAMP-ID: mp-3294765 · Space group: P4/mmm (#123)
Basic Information
Formula
NaCa12Sn3N4
MP-ID
mp-3294765
Elements
4
Sites
20
Density
3.1784
g/cm³
Volume
478.61
ų
Cell a
6.9742
Å
Cell b
6.9742
Å
Cell c
9.8399
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
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 |
|---|---|---|---|
| 8.99 | 9.8399 | 18.2 | (0,0,1) |
| 12.69 | 6.9742 | 7.5 | (1,0,0) |
| 12.69 | 6.9742 | 7.5 | (0,1,0) |
| 15.57 | 5.6900 | 6.8 | (1,0,1) |
| 15.57 | 5.6900 | 6.8 | (0,1,1) |
| 17.99 | 4.9316 | 5.8 | (1,1,0) |
| 17.99 | 4.9314 | 5.8 | (1,-1,0) |
| 18.03 | 4.9200 | 6.0 | (0,0,2) |
| 20.14 | 4.4089 | 4.0 | (1,1,1) |
| 20.14 | 4.4087 | 4.0 | (1,-1,1) |
| 22.11 | 4.0203 | 2.2 | (1,0,2) |
| 22.11 | 4.0203 | 2.2 | (0,1,2) |
| 25.54 | 3.4871 | 9.1 | (2,0,0) |
| 25.54 | 3.4871 | 9.1 | (0,2,0) |
| 25.57 | 3.4831 | 17.8 | (1,1,2) |
| 25.58 | 3.4830 | 17.8 | (1,-1,2) |
| 27.13 | 3.2868 | 1.0 | (2,0,1) |
| 27.13 | 3.2868 | 1.0 | (0,2,1) |
| 30.06 | 2.9732 | 1.5 | (2,1,1) |
| 30.06 | 2.9732 | 1.5 | (1,2,1) |
| 30.06 | 2.9731 | 1.5 | (2,-1,1) |
| 30.06 | 2.9731 | 1.5 | (1,-2,1) |
| 30.11 | 2.9681 | 1.6 | (1,0,3) |
| 30.11 | 2.9681 | 1.6 | (0,1,3) |
Energy Properties
Formation Energy/atom
-0.86741
eV/atom
Energy/atom
-10.80627
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-10.8063
eV/atom
Volume/atom
23.93
ų
c/a Ratio
1.4109
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.2625
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000550
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ca · 0.600
Element Family
Alkali-AlkEarth
Solute Fraction
0.400
Interstitial Fraction
0.200
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0627
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.8356
J/mol·K
Ω Parameter
0.0841
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
28.950%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8185
smaller = more stable mixing
VEC
2.850
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-81.549
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7666
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3294765
Reference Citation
The crystal structure and related material properties of NaCa12Sn3N4 were obtained from the Materials Project database (MP-ID: mp-3294765, 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_NaCa12Sn3N4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.97423428
_cell_length_b 6.97417690
_cell_length_c 9.83993003
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 89.99777331
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCa12Sn3N4
_chemical_formula_sum 'Na1 Ca12 Sn3 N4'
_cell_volume 478.60970514
_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
Na Na0 1 0.99941216 0.00005551 0.25000000 1.0
Ca Ca1 1 0.00106432 0.49989391 0.25000000 1.0
Ca Ca2 1 0.49916351 0.00020569 0.25000000 1.0
Ca Ca3 1 0.50105993 0.99982979 0.75000000 1.0
Ca Ca4 1 0.99918553 0.50019643 0.75000000 1.0
Ca Ca5 1 0.74224575 0.25775267 0.98887803 1.0
Ca Ca6 1 0.74304888 0.74303903 0.51113997 1.0
Ca Ca7 1 0.25679364 0.25678429 0.98775910 1.0
Ca Ca8 1 0.25765001 0.74234887 0.51184881 1.0
Ca Ca9 1 0.25765001 0.74234887 0.98815119 1.0
Ca Ca10 1 0.25679364 0.25678429 0.51224090 1.0
Ca Ca11 1 0.74304888 0.74303903 0.98886003 1.0
Ca Ca12 1 0.74224575 0.25775267 0.51112197 1.0
Sn Sn13 1 0.00004445 0.00000731 0.75000000 1.0
Sn Sn14 1 0.50033978 0.50004622 0.75000000 1.0
Sn Sn15 1 0.50011375 0.49993231 0.25000000 1.0
N N16 1 0.49998344 0.00001118 0.49680025 1.0
N N17 1 0.00008757 0.49998087 0.00320331 1.0
N N18 1 0.00008757 0.49998087 0.49679669 1.0
N N19 1 0.49998344 0.00001118 0.00319975 1.0
