Ba3FeN3

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-8306 · Space group: P6_3/m (#176)

Materials Project API

Basic Information

Formula

Ba3FeN3

MP-ID

mp-8306

Elements

Sites

Density

5.2813

g/cm³

Volume

320.61

Å³

Cell a

8.1225

Cell b

8.1225

Cell c

5.6116

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
12.58	7.0345	4.9	(1,-1,0,0)
12.58	7.0340	4.9	(0,1,-1,0)
12.58	7.0340	4.9	(1,0,-1,0)
20.24	4.3868	1.3	(1,-1,0,1)
20.24	4.3867	1.3	(0,1,-1,1)
20.24	4.3867	1.3	(1,0,-1,1)
21.88	4.0613	12.3	(1,-2,1,0)
21.89	4.0612	12.3	(2,-1,-1,0)
21.89	4.0610	12.3	(1,1,-2,0)
25.32	3.5172	8.8	(2,-2,0,0)
25.32	3.5170	8.8	(0,2,-2,0)
25.32	3.5170	8.8	(2,0,-2,0)
27.10	3.2900	75.3	(1,-2,1,1)
27.10	3.2900	75.3	(2,-1,-1,1)
27.10	3.2899	75.3	(1,1,-2,1)
29.98	2.9802	54.5	(2,-2,0,1)
29.98	2.9801	54.5	(0,2,-2,1)
29.98	2.9801	54.5	(2,0,-2,1)
31.90	2.8058	100.0	(0,0,0,2)
33.71	2.6588	10.2	(2,-3,1,0)
33.71	2.6587	26.0	(3,-2,-1,0)
33.71	2.6587	26.0	(1,-3,2,0)
33.71	2.6587	10.2	(3,-1,-2,0)
33.71	2.6586	10.2	(1,2,-3,0)

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Energy Properties

Formation Energy/atom

-0.71165

eV/atom

Energy/atom

-6.31762

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.0105

eV/atom

Volume/atom

22.90

Å³

c/a Ratio

0.6909

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0127

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.012520

μB/Å³

Elastic Properties

K_VRH

31.230

GPa

G_VRH

19.247

GPa

Young's Modulus E

47.901

GPa

Poisson Ratio ν

0.244

Pugh Ratio K/G

1.623

Vickers Hardness Est.

3.404

GPa

Ductility

Ductile

Anisotropy

0.730

Lame λ

18.399

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ba · 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

0.8118

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

45.786%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9964

smaller = more stable mixing

VEC

4.143

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.347

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

Ba-rich Multi-Component

Matrix Element

Ba · 0.429

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.7300

Homogeneous Poisson ν

0.2440

Debye Temperature

384.8

Sound Velocity

2,118.0

m/s

Homogeneity

0.2440

Related Tasks

Related computation task IDs (5)

aaadnffy aaadtewu aaaeknqf aaaeufny aaafjezn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-8306

Reference Citation

The crystal structure and related material properties of Ba3FeN3 were obtained from the Materials Project database (MP-ID: mp-8306, 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_Ba3FeN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.12248516
_cell_length_b   8.12253729
_cell_length_c   5.61160968
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00443700
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3FeN3
_chemical_formula_sum   'Ba6 Fe2 N6'
_cell_volume   320.61165701
_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
  Ba  Ba0  1  0.72261599  0.63790257  0.75000000  1.0
  Ba  Ba1  1  0.08407973  0.72164799  0.25000000  1.0
  Ba  Ba2  1  0.63755582  0.91590574  0.25000000  1.0
  Ba  Ba3  1  0.36209667  0.08471689  0.75000000  1.0
  Ba  Ba4  1  0.91528796  0.27737955  0.75000000  1.0
  Ba  Ba5  1  0.27834971  0.36243198  0.25000000  1.0
  Fe  Fe6  1  0.66662698  0.33330013  0.25000000  1.0
  Fe  Fe7  1  0.33339600  0.66671617  0.75000000  1.0
  N  N8  1  0.55225623  0.87029420  0.75000000  1.0
  N  N9  1  0.68312611  0.55384251  0.25000000  1.0
  N  N10  1  0.87070413  0.31685267  0.25000000  1.0
  N  N11  1  0.12971881  0.68196533  0.75000000  1.0
  N  N12  1  0.31805408  0.44776232  0.75000000  1.0
  N  N13  1  0.44613177  0.12928195  0.25000000  1.0

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