Ba6In2NF

高熵材料 HEA

MP-ID: mp-996942 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Ba6In2NF

MP-ID

mp-996942

Elements

Sites

Density

5.0393

g/cm³

Volume

358.06

Å³

Cell a

7.9706

Cell b

7.9706

Cell c

7.9706

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 12)

2θ	d (Å)	I	hkl
15.72	5.6361	1.3	(1,1,0)
27.41	3.2540	100.0	(2,2,2)
31.75	2.8180	58.5	(2,2,0)
41.63	2.1693	1.3	(3,3,3)
45.52	1.9926	41.7	(4,2,2)
53.96	1.6993	44.2	(4,4,2)
56.57	1.6270	14.2	(4,4,4)
63.38	1.4675	1.2	(5,4,4)
66.34	1.4090	6.5	(4,4,0)
73.20	1.2930	17.7	(6,4,4)
75.43	1.2603	17.9	(6,4,2)
84.15	1.1505	13.5	(6,6,4)

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Energy Properties

Formation Energy/atom

-0.93207

eV/atom

Energy/atom

-3.66057

eV/atom

Energy above Hull

0.0264

eV/atom

Uncorrected Energy

-3.6144

eV/atom

Volume/atom

35.81

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0243

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000070

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ba · 0.600

Element Family

Alkali-AlkEarth

Solute Fraction

0.400

Interstitial Fraction

0.100

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

1.8468

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

33.996%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0405

smaller = more stable mixing

VEC

2.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.420

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7855

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaacetdi aaadazee aaaduwxw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-996942

Reference Citation

The crystal structure and related material properties of Ba6In2NF were obtained from the Materials Project database (MP-ID: mp-996942, 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_Ba6In2NF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.97057835
_cell_length_b   7.97057835
_cell_length_c   7.97057835
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba6In2NF
_chemical_formula_sum   'Ba6 In2 N1 F1'
_cell_volume   358.05892835
_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
  Ba  Ba0  1  0.24169600  0.75830400  0.75830400  1.0
  Ba  Ba1  1  0.24169600  0.75830400  0.24169600  1.0
  Ba  Ba2  1  0.75830400  0.24169600  0.75830400  1.0
  Ba  Ba3  1  0.75830400  0.75830400  0.24169600  1.0
  Ba  Ba4  1  0.24169600  0.24169600  0.75830400  1.0
  Ba  Ba5  1  0.75830400  0.24169600  0.24169600  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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