Ca3FeN3

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1029659 · Space group: P6_3/m (#176)

Materials Project API

Basic Information

Formula

Ca3FeN3

MP-ID

mp-1029659

Elements

Sites

Density

3.2586

g/cm³

Volume

222.28

Å³

Cell a

7.1810

Cell b

7.1810

Cell c

4.9774

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/m

Point Group

6/m

Crystal System

Hexagonal

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 24)

2θ	d (Å)	I	hkl
14.24	6.2190	22.2	(1,-1,0,0)
14.24	6.2190	44.4	(1,0,-1,0)
22.88	3.8860	48.5	(1,0,-1,1)
28.71	3.1095	37.4	(2,0,-2,0)
30.70	2.9120	44.7	(2,-1,-1,1)
30.70	2.9120	22.4	(1,1,-2,1)
33.99	2.6372	44.3	(2,-2,0,1)
33.99	2.6372	88.7	(2,0,-2,1)
36.09	2.4887	100.0	(0,0,0,2)
38.29	2.3506	24.6	(3,-2,-1,0)
38.29	2.3506	24.6	(3,-1,-2,0)
38.29	2.3506	24.6	(2,1,-3,0)
38.98	2.3106	9.7	(1,0,-1,2)
42.53	2.1255	11.6	(3,-2,-1,1)
42.53	2.1255	23.2	(3,-1,-2,1)
43.66	2.0730	17.0	(3,-3,0,0)
43.66	2.0730	34.0	(3,0,-3,0)
46.75	1.9430	5.9	(2,-2,0,2)
46.75	1.9430	11.8	(2,0,-2,2)
50.86	1.7953	2.8	(4,-2,-2,0)
50.86	1.7953	1.4	(2,2,-4,0)
53.10	1.7248	7.2	(4,-3,-1,0)
53.10	1.7248	7.2	(4,-1,-3,0)
53.10	1.7248	7.2	(3,1,-4,0)

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Energy Properties

Formation Energy/atom

-0.92730

eV/atom

Energy/atom

-6.57039

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-9.9175

eV/atom

Volume/atom

15.88

Å³

c/a Ratio

0.6931

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.0191

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.027080

μB/Å³

Elastic Properties

K_VRH

71.871

GPa

G_VRH

46.556

GPa

Young's Modulus E

114.866

GPa

Poisson Ratio ν

0.234

Pugh Ratio K/G

1.544

Vickers Hardness Est.

8.380

GPa

Ductility

Ductile

Anisotropy

0.056

Lame λ

40.834

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ca · 0.429

Element Family

Alkali-AlkEarth

Solute Fraction

0.571

Interstitial Fraction

0.429

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0042

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.3493

J/mol·K

Ω Parameter

0.0720

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.047%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9467

smaller = more stable mixing

VEC

4.143

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-88.557

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9141

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.475

Family

Ca-rich Multi-Component

Matrix Element

Ca · 0.429

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0560

Homogeneous Poisson ν

0.2340

Debye Temperature

496.0

Sound Velocity

4,188.4

m/s

Homogeneity

0.2340

Related Tasks

Related computation task IDs (3)

aaacgpgi aaadulju aaaelnhd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1029659

Reference Citation

The crystal structure and related material properties of Ca3FeN3 were obtained from the Materials Project database (MP-ID: mp-1029659, 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_Ca3FeN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.18103893
_cell_length_b   7.18103893
_cell_length_c   4.97741340
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001753
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3FeN3
_chemical_formula_sum   'Ca6 Fe2 N6'
_cell_volume   222.28432086
_cell_formula_units_Z   2
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  0.27751971  0.91588525  0.75000000  1.0
  Ca  Ca1  1  0.63836654  0.72248029  0.75000000  1.0
  Ca  Ca2  1  0.08411475  0.36163346  0.75000000  1.0
  Ca  Ca3  1  0.72249905  0.08417383  0.25000000  1.0
  Ca  Ca4  1  0.36167578  0.27750095  0.25000000  1.0
  Ca  Ca5  1  0.91582617  0.63832422  0.25000000  1.0
  Fe  Fe6  1  0.33333300  0.66666700  0.25000000  1.0
  Fe  Fe7  1  0.66666700  0.33333300  0.75000000  1.0
  N  N8  1  0.30146099  0.89676777  0.25000000  1.0
  N  N9  1  0.59530677  0.69853901  0.25000000  1.0
  N  N10  1  0.10323223  0.40469323  0.25000000  1.0
  N  N11  1  0.69853848  0.10329976  0.75000000  1.0
  N  N12  1  0.40476229  0.30146152  0.75000000  1.0
  N  N13  1  0.89669924  0.59523771  0.75000000  1.0

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