Ca6In2NF

High-Entropy Materials HEA Elasticity Data ELA

MP-ID: mp-989404 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Ca6In2NF

MP-ID

mp-989404

Elements

Sites

Density

3.3812

g/cm³

Volume

247.08

Å³

Cell a

7.0435

Cell b

7.0435

Cell c

7.0435

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

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
17.81	4.9805	16.4	(1,1,0)
25.29	3.5217	42.1	(2,1,1)
31.10	2.8755	100.0	(2,2,2)
36.07	2.4902	65.3	(2,2,0)
40.50	2.2273	10.2	(3,2,1)
44.56	2.0333	17.5	(3,3,2)
51.93	1.7609	41.9	(4,2,2)
55.34	1.6602	5.6	(4,3,3)
58.61	1.5750	8.1	(4,3,1)
61.78	1.5017	37.5	(4,4,2)
64.85	1.4377	13.4	(4,4,4)
67.85	1.3813	2.3	(5,3,2)
70.78	1.3311	8.7	(5,4,3)
76.51	1.2451	6.0	(4,4,0)
79.32	1.2079	3.5	(5,5,4)
82.10	1.1739	4.1	(5,5,2)
84.86	1.1426	14.6	(6,4,4)
87.61	1.1137	16.7	(6,4,2)

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Energy Properties

Formation Energy/atom

-1.10156

eV/atom

Energy/atom

-3.88204

eV/atom

Energy above Hull

0.0226

eV/atom

Uncorrected Energy

-3.8358

eV/atom

Volume/atom

24.71

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.2779

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001120

μB/Å³

Elastic Properties

K_VRH

40.468

GPa

G_VRH

13.770

GPa

Young's Modulus E

37.102

GPa

Poisson Ratio ν

0.347

Pugh Ratio K/G

2.939

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

21.183

Lame λ

31.288

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

0.100

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

0.1459

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

31.938%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9965

smaller = more stable mixing

VEC

2.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-47.580

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7855

SS Former

Phase Tendency

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

21.1830

Homogeneous Poisson ν

0.3470

Debye Temperature

234.8

Sound Velocity

2,268.1

m/s

Homogeneity

0.3470

Related Tasks

Related computation task IDs (5)

aaadayil aaadqdnd aaadtvkg aaaeplql aaafayjp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-989404

Reference Citation

The crystal structure and related material properties of Ca6In2NF were obtained from the Materials Project database (MP-ID: mp-989404, 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_Ca6In2NF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.04346378
_cell_length_b   7.04346378
_cell_length_c   7.04346378
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca6In2NF
_chemical_formula_sum   'Ca6 In2 N1 F1'
_cell_volume   247.08356487
_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  0.23998700  0.76001200  0.76001200  1.0
  Ca  Ca1  1  0.23998800  0.76001300  0.23998700  1.0
  Ca  Ca2  1  0.76001200  0.23998700  0.76001200  1.0
  Ca  Ca3  1  0.76001300  0.76001300  0.23998700  1.0
  Ca  Ca4  1  0.23998800  0.23998800  0.76001200  1.0
  Ca  Ca5  1  0.76001300  0.23998800  0.23998700  1.0
  In  In6  1  0.25000000  0.25000000  0.25000000  1.0
  In  In7  1  0.75000000  0.75000000  0.75000000  1.0
  N  N8  1  0.00000000  0.00000000  0.00000000  1.0
  F  F9  1  0.50000000  0.50000000  0.50000000  1.0

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