Ca6Al2NF

High-Entropy Materials HEA Elasticity Data ELA

MP-ID: mp-989399 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Ca6Al2NF

MP-ID

mp-989399

Elements

Sites

Density

2.2720

g/cm³

Volume

239.31

Å³

Cell a

6.9688

Cell b

6.9688

Cell c

6.9688

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 17)

2θ	d (Å)	I	hkl
18.00	4.9277	18.8	(1,1,0)
31.44	2.8450	100.0	(2,2,2)
36.47	2.4639	75.8	(2,2,0)
39.87	2.2610	1.9	(3,1,1)
40.95	2.2037	6.8	(3,2,1)
47.97	1.8967	1.8	(3,3,3)
52.53	1.7422	46.9	(4,2,2)
55.98	1.6426	2.6	(4,3,3)
62.51	1.4858	35.8	(4,4,2)
65.63	1.4225	14.7	(4,4,4)
67.92	1.3800	1.1	(5,2,2)
68.68	1.3667	1.1	(5,3,2)
73.86	1.2831	1.5	(5,4,4)
77.48	1.2319	6.4	(4,4,0)
79.63	1.2040	1.0	(5,5,3)
85.99	1.1305	13.5	(6,2,2)
88.80	1.1019	17.6	(6,4,2)

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Energy Properties

Formation Energy/atom

-0.96459

eV/atom

Energy/atom

-3.94235

eV/atom

Energy above Hull

0.0447

eV/atom

Uncorrected Energy

-3.8962

eV/atom

Volume/atom

23.93

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.3671

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001530

μB/Å³

Elastic Properties

K_VRH

42.035

GPa

G_VRH

17.548

GPa

Young's Modulus E

46.213

GPa

Poisson Ratio ν

0.317

Pugh Ratio K/G

2.395

Vickers Hardness Est.

0.846

GPa

Ductility

Brittle

Anisotropy

6.988

Lame λ

30.336

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

0.1846

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

33.284%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9946

smaller = more stable mixing

VEC

2.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-42.529

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

6.9880

Homogeneous Poisson ν

0.3170

Debye Temperature

327.8

Sound Velocity

3,110.9

m/s

Homogeneity

0.3170

Related Tasks

Related computation task IDs (5)

aaadaxje aaadqdpw aaadupsg aaaepmbu aaafaxzc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-989399

Reference Citation

The crystal structure and related material properties of Ca6Al2NF were obtained from the Materials Project database (MP-ID: mp-989399, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Ca6Al2NF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.96882441
_cell_length_b   6.96882441
_cell_length_c   6.96882441
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca6Al2NF
_chemical_formula_sum   'Ca6 Al2 N1 F1'
_cell_volume   239.31149991
_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  0.74070400  0.25929600  0.25929600  1.0
  Ca  Ca1  1  0.74070400  0.25929600  0.74070400  1.0
  Ca  Ca2  1  0.25929600  0.74070400  0.25929600  1.0
  Ca  Ca3  1  0.25929600  0.25929600  0.74070400  1.0
  Ca  Ca4  1  0.74070400  0.74070400  0.25929600  1.0
  Ca  Ca5  1  0.25929600  0.74070400  0.74070400  1.0
  Al  Al6  1  0.75000000  0.75000000  0.75000000  1.0
  Al  Al7  1  0.25000000  0.25000000  0.25000000  1.0
  N  N8  1  0.50000000  0.50000000  0.50000000  1.0
  F  F9  1  0.00000000  0.00000000  0.00000000  1.0

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