Ba6In5N

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-672306 · Space group: R-3c (#167)

Materials Project API

Basic Information

Formula

Ba6In5N

MP-ID

mp-672306

Elements

Sites

Density

5.3011

g/cm³

Volume

884.63

Å³

Cell a

15.5903

Cell b

15.5903

Cell c

15.5903

α Angle

30.87

β Angle

30.87

γ Angle

30.87

Space Group

R-3c

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

Packing Fraction

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
12.95	6.8383	12.4	(1,1,0)
14.67	6.0366	26.0	(2,1,1)
20.19	4.3992	3.5	(3,3,2)
21.42	4.1488	2.6	(1,0,-1)
23.51	3.7838	6.9	(4,3,3)
23.99	3.7090	13.9	(4,4,4)
24.59	3.6210	5.8	(3,2,1)
25.11	3.5471	73.8	(2,0,0)
26.06	3.4192	5.3	(2,2,0)
28.07	3.1785	80.0	(4,3,2)
29.60	3.0183	26.8	(2,2,4)
29.60	3.0183	53.6	(4,2,2)
30.75	2.9073	15.5	(5,5,4)
32.01	2.7957	100.0	(4,4,2)
32.38	2.7651	2.6	(5,4,3)
33.04	2.7110	57.4	(2,0,-1)
33.98	2.6386	11.3	(3,1,0)
34.53	2.5978	13.9	(3,2,0)
34.53	2.5978	7.0	(3,0,2)
34.58	2.5942	7.4	(6,5,5)
36.33	2.4727	31.4	(6,6,6)
36.83	2.4407	4.6	(4,3,1)
37.26	2.4135	2.6	(5,4,6)
37.26	2.4135	5.2	(6,5,4)

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Energy Properties

Formation Energy/atom

-0.47494

eV/atom

Energy/atom

-3.27894

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.9911

eV/atom

Volume/atom

36.86

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0068

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ba · 0.500

Element Family

Alkali-AlkEarth

Solute Fraction

0.500

Interstitial Fraction

0.083

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9184

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.6358

J/mol·K

Ω Parameter

0.8801

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

21.754%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6425

smaller = more stable mixing

VEC

2.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.937

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8360

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.549

Family

Interstitial Alloy

Matrix Element

Ba · 0.500

Related Tasks

Related computation task IDs (2)

aaacbsxs aaagbkcu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-672306

Reference Citation

The crystal structure and related material properties of Ba6In5N were obtained from the Materials Project database (MP-ID: mp-672306, 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_Ba6In5N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   15.59032381
_cell_length_b   15.59032381
_cell_length_c   15.59032426
_cell_angle_alpha   30.86662048
_cell_angle_beta   30.86662048
_cell_angle_gamma   30.86661555
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba6In5N
_chemical_formula_sum   'Ba12 In10 N2'
_cell_volume   884.63126087
_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  0.63436693  0.21777237  0.75287314  1.0
  Ba  Ba1  1  0.28222763  0.86563307  0.74712686  1.0
  Ba  Ba2  1  0.86563307  0.74712686  0.28222763  1.0
  Ba  Ba3  1  0.71777237  0.13436693  0.25287314  1.0
  Ba  Ba4  1  0.13436693  0.25287314  0.71777237  1.0
  Ba  Ba5  1  0.25287314  0.71777237  0.13436693  1.0
  Ba  Ba6  1  0.78222763  0.24712686  0.36563307  1.0
  Ba  Ba7  1  0.75287314  0.63436693  0.21777237  1.0
  Ba  Ba8  1  0.36563307  0.78222763  0.24712686  1.0
  Ba  Ba9  1  0.21777237  0.75287314  0.63436693  1.0
  Ba  Ba10  1  0.24712686  0.36563307  0.78222763  1.0
  Ba  Ba11  1  0.74712686  0.28222763  0.86563307  1.0
  In  In12  1  0.53657189  0.96342811  0.75000000  1.0
  In  In13  1  0.19370028  0.19370028  0.19370028  1.0
  In  In14  1  0.80629972  0.80629972  0.80629972  1.0
  In  In15  1  0.75000000  0.53657189  0.96342811  1.0
  In  In16  1  0.96342811  0.75000000  0.53657189  1.0
  In  In17  1  0.69370028  0.69370028  0.69370028  1.0
  In  In18  1  0.46342811  0.03657189  0.25000000  1.0
  In  In19  1  0.03657189  0.25000000  0.46342811  1.0
  In  In20  1  0.25000000  0.46342811  0.03657189  1.0
  In  In21  1  0.30629972  0.30629972  0.30629972  1.0
  N  N22  1  0.00000000  -0.00000000  0.00000000  1.0
  N  N23  1  0.50000000  0.50000000  0.50000000  1.0

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