Ba2LiFe2N3

High-Entropy Materials HEA

MP-ID: mp-8924 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

Ba2LiFe2N3

MP-ID

mp-8924

Elements

Sites

Density

5.2753

g/cm³

Volume

274.05

Å³

Cell a

6.8063

Cell b

6.8063

Cell c

6.7978

α Angle

89.16

β Angle

89.16

γ Angle

119.47

Space Group

C2/c

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

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
14.96	5.9237	2.1	(1,0,-1,0)
15.07	5.8787	9.3	(1,-1,0,0)
19.63	4.5221	12.7	(1,0,-1,1)
19.97	4.4458	17.0	(1,-1,0,1)
20.13	4.4103	8.9	(1,0,-1,-1)
25.99	3.4289	73.3	(1,1,-2,0)
26.19	3.4027	4.2	(2,-1,-1,0)
26.23	3.3975	15.8	(0,0,0,2)
29.18	3.0603	86.8	(2,-1,-1,1)
29.53	3.0250	100.0	(2,-1,-1,-1)
29.99	2.9798	79.4	(1,0,-1,2)
30.17	2.9619	30.4	(2,0,-2,0)
30.41	2.9393	2.2	(2,-2,0,0)
30.66	2.9155	95.7	(1,0,-1,-2)
32.68	2.7406	11.9	(2,0,-2,1)
33.21	2.6977	50.2	(2,-2,0,1)
33.30	2.6904	31.0	(2,0,-2,-1)
37.82	2.3789	17.0	(1,1,-2,-2)
39.87	2.2610	13.6	(2,0,-2,2)
40.42	2.2316	1.9	(3,-1,-2,0)
40.56	2.2243	2.6	(3,-2,-1,0)
40.93	2.2052	2.0	(2,0,-2,-2)
42.04	2.1492	25.4	(2,1,-3,1)
42.36	2.1336	1.2	(1,0,-1,3)

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Energy Properties

Formation Energy/atom

-0.57276

eV/atom

Energy/atom

-6.53548

eV/atom

Energy above Hull

0.0143

eV/atom

Uncorrected Energy

-6.4001

eV/atom

Volume/atom

17.13

Å³

c/a Ratio

0.9988

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0251

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000090

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

N · 0.375

Element Family

Metalloid-Nonmetal

Solute Fraction

0.625

Interstitial Fraction

0.375

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3209

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.9819

J/mol·K

Ω Parameter

0.2336

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.373%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9206

smaller = more stable mixing

VEC

4.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-36.817

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9528

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaacaofl aaadapwy aaadrjtm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-8924

Reference Citation

The crystal structure and related material properties of Ba2LiFe2N3 were obtained from the Materials Project database (MP-ID: mp-8924, 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_Ba2LiFe2N3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.80630471
_cell_length_b   6.80630471
_cell_length_c   6.79779545
_cell_angle_alpha   89.15592796
_cell_angle_beta   89.15592796
_cell_angle_gamma   119.47094212
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2LiFe2N3
_chemical_formula_sum   'Ba4 Li2 Fe4 N6'
_cell_volume   274.04796830
_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  0.82612200  0.68071800  0.89935400  1.0
  Ba  Ba1  1  0.31928200  0.17387800  0.60064600  1.0
  Ba  Ba2  1  0.17387800  0.31928200  0.10064600  1.0
  Ba  Ba3  1  0.68071800  0.82612200  0.39935400  1.0
  Li  Li4  1  0.80700200  0.19299800  0.75000000  1.0
  Li  Li5  1  0.19299800  0.80700200  0.25000000  1.0
  Fe  Fe6  1  0.56791500  0.16080400  0.10125200  1.0
  Fe  Fe7  1  0.43208500  0.83919600  0.89874800  1.0
  Fe  Fe8  1  0.83919600  0.43208500  0.39874800  1.0
  Fe  Fe9  1  0.16080400  0.56791500  0.60125200  1.0
  N  N10  1  0.39670700  0.60329300  0.75000000  1.0
  N  N11  1  0.60329300  0.39670700  0.25000000  1.0
  N  N12  1  0.00714700  0.71202700  0.50449900  1.0
  N  N13  1  0.71202700  0.00714700  0.00449900  1.0
  N  N14  1  0.99285300  0.28797300  0.49550100  1.0
  N  N15  1  0.28797300  0.99285300  0.99550100  1.0

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