Ca6Sn2NO

High-Entropy Materials HEA

MP-ID: mp-989584 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Ca6Sn2NO

MP-ID

mp-989584

Elements

Sites

Density

3.6300

g/cm³

Volume

232.34

Å³

Cell a

6.9005

Cell b

6.9005

Cell c

6.9005

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 18)

2θ	d (Å)	I	hkl
18.18	4.8794	18.4	(1,1,0)
25.82	3.4502	41.1	(2,1,1)
31.76	2.8171	100.0	(2,2,2)
36.84	2.4397	63.6	(2,2,0)
41.38	2.1821	11.9	(3,2,1)
45.54	1.9920	18.5	(3,3,2)
53.09	1.7251	42.0	(4,2,2)
56.59	1.6265	7.0	(4,3,3)
59.95	1.5430	8.4	(4,3,1)
63.20	1.4712	40.1	(4,4,2)
66.37	1.4086	13.9	(4,4,4)
69.45	1.3533	3.4	(5,3,2)
72.48	1.3041	10.0	(5,4,3)
78.39	1.2198	6.4	(4,4,0)
81.30	1.1834	4.9	(5,5,4)
84.18	1.1501	5.3	(6,3,3)
87.05	1.1194	16.9	(6,4,4)
89.91	1.0911	18.7	(6,4,2)

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Energy Properties

Formation Energy/atom

-1.30634

eV/atom

Energy/atom

-4.64024

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-4.5715

eV/atom

Volume/atom

23.23

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0124

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000050

μB/Å³

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

0.100

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0889

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0531

J/mol·K

Ω Parameter

0.1444

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

31.230%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8867

smaller = more stable mixing

VEC

2.900

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-49.019

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7855

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadedgz aaadqdmi aaadvdyj aaaeplqm aaafaxxj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-989584

Reference Citation

The crystal structure and related material properties of Ca6Sn2NO were obtained from the Materials Project database (MP-ID: mp-989584, 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_Ca6Sn2NO
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.90044860
_cell_length_b   6.90044860
_cell_length_c   6.90044860
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca6Sn2NO
_chemical_formula_sum   'Ca6 Sn2 N1 O1'
_cell_volume   232.33625160
_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  0.25241800  0.74758200  0.74758200  1.0
  Ca  Ca1  1  0.25241800  0.74758200  0.25241800  1.0
  Ca  Ca2  1  0.74758200  0.25241800  0.74758200  1.0
  Ca  Ca3  1  0.74758200  0.74758200  0.25241800  1.0
  Ca  Ca4  1  0.25241800  0.25241800  0.74758200  1.0
  Ca  Ca5  1  0.74758200  0.25241800  0.25241800  1.0
  Sn  Sn6  1  0.25000000  0.25000000  0.25000000  1.0
  Sn  Sn7  1  0.75000000  0.75000000  0.75000000  1.0
  N  N8  1  0.50000000  0.50000000  0.50000000  1.0
  O  O9  1  0.00000000  0.00000000  0.00000000  1.0

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