Ca3SnN

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-637179 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

Ca3SnN

MP-ID

mp-637179

Elements

Sites

Density

2.0483

g/cm³

Volume

205.07

Å³

Cell a

5.8970

Cell b

5.8970

Cell c

5.8970

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 21)

2θ	d (Å)	I	hkl
15.02	5.8970	100.0	(1,0,0)
21.31	4.1698	33.9	(1,1,0)
30.31	2.9485	58.3	(2,0,0)
33.99	2.6372	55.8	(2,1,0)
37.35	2.4074	16.6	(2,1,1)
43.40	2.0849	41.7	(2,2,0)
46.18	1.9657	30.1	(3,0,0)
48.84	1.8648	7.9	(3,1,0)
53.86	1.7023	14.3	(2,2,2)
56.24	1.6355	13.6	(3,2,0)
58.57	1.5760	9.4	(3,2,1)
63.06	1.4743	6.5	(4,0,0)
65.23	1.4302	17.6	(4,1,0)
67.37	1.3899	4.8	(4,1,1)
71.56	1.3186	17.7	(4,2,0)
73.61	1.2868	12.6	(4,2,1)
75.64	1.2572	2.4	(3,3,2)
79.65	1.2037	13.2	(4,2,2)
81.64	1.1794	6.1	(4,3,0)
83.61	1.1565	5.7	(4,3,1)
89.50	1.0950	12.2	(4,3,2)

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Energy Properties

Formation Energy/atom

0.67164

eV/atom

Energy/atom

-3.00129

eV/atom

Energy above Hull

1.4658

eV/atom

Uncorrected Energy

-2.9291

eV/atom

Volume/atom

41.01

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0013

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004880

μB/Å³

Elastic Properties

K_VRH

19.651

GPa

G_VRH

9.480

GPa

Young's Modulus E

24.500

GPa

Poisson Ratio ν

0.292

Pugh Ratio K/G

2.073

Vickers Hardness Est.

0.177

GPa

Ductility

Brittle

Anisotropy

8.372

Lame λ

13.331

GPa

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

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

0.0769

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

29.165%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8103

smaller = more stable mixing

VEC

3.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-80.401

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.374

Family

Interstitial Alloy

Matrix Element

Ca · 0.600

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

8.3720

Homogeneous Poisson ν

0.2920

Debye Temperature

207.2

Sound Velocity

2,400.6

m/s

Homogeneity

0.2920

Related Tasks

Related computation task IDs (5)

aaadmmmc aaadsxzg aaaeadwk aaaeukwz aaafwxqw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-637179

Reference Citation

The crystal structure and related material properties of Ca3SnN were obtained from the Materials Project database (MP-ID: mp-637179, 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_Ca3SnN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.89699400
_cell_length_b   5.89699400
_cell_length_c   5.89699400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3SnN
_chemical_formula_sum   'Ca3 Sn1 N1'
_cell_volume   205.06524333
_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  0.00000000  0.00000000  1.0
  Ca  Ca1  1  0.00000000  0.50000000  0.00000000  1.0
  Ca  Ca2  1  0.00000000  0.00000000  0.50000000  1.0
  Sn  Sn3  1  0.00000000  0.00000000  0.00000000  1.0
  N  N4  1  0.50000000  0.50000000  0.50000000  1.0

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