Ba14Na14LiN6

高熵材料 HEA

MP-ID: mp-645662 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Ba14Na14LiN6

MP-ID

mp-645662

Elements

Sites

Density

2.7116

g/cm³

Volume

1,430.17

Å³

Cell a

12.6464

Cell b

12.6464

Cell c

12.6464

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

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
8.56	10.3258	55.9	(1,1,1)
9.89	8.9424	44.7	(1,1,0)
14.01	6.3232	1.9	(2,1,1)
16.44	5.3925	4.9	(2,2,1)
17.18	5.1629	26.8	(2,2,2)
21.66	4.1030	9.3	(3,2,2)
24.38	3.6507	24.3	(3,3,2)
25.89	3.4419	100.0	(3,3,3)
28.23	3.1616	80.7	(4,2,2)
29.55	3.0231	6.3	(4,3,2)
29.98	2.9808	1.8	(4,3,3)
31.64	2.8278	5.9	(4,3,1)
32.84	2.7274	2.2	(4,4,3)
33.23	2.6962	5.9	(4,4,2)
35.86	2.5044	2.9	(5,3,3)
36.22	2.4802	31.4	(5,3,2)
38.67	2.3284	26.2	(5,3,1)
40.34	2.2356	7.0	(4,4,0)
41.32	2.1850	6.1	(5,2,0)
41.64	2.1688	3.1	(5,4,1)
42.91	2.1077	17.7	(6,3,3)
43.84	2.0652	23.4	(6,4,3)
46.25	1.9631	2.8	(6,5,4)
46.54	1.9514	4.3	(6,5,3)

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Energy Properties

Formation Energy/atom

-0.29702

eV/atom

Energy/atom

-3.08526

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-3.0234

eV/atom

Volume/atom

40.86

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0704

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000050

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ba · 0.400

Element Family

Alkali-AlkEarth

Solute Fraction

0.600

Interstitial Fraction

0.171

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1369

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.4525

J/mol·K

Ω Parameter

0.1551

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

27.648%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8021

smaller = more stable mixing

VEC

2.086

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-34.874

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8201

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacezdi aaacfjdp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-645662

Reference Citation

The crystal structure and related material properties of Ba14Na14LiN6 were obtained from the Materials Project database (MP-ID: mp-645662, 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_Ba14Na14LiN6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.64643083
_cell_length_b   12.64643083
_cell_length_c   12.64643083
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba14Na14LiN6
_chemical_formula_sum   'Ba14 Na14 Li1 N6'
_cell_volume   1430.17414148
_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  0.10326900  0.69019400  0.10326900  1.0
  Ba  Ba1  1  0.10326900  0.10326900  0.10326900  1.0
  Ba  Ba2  1  0.28684800  0.71315200  0.28684800  1.0
  Ba  Ba3  1  0.28684800  0.71315200  0.71315200  1.0
  Ba  Ba4  1  0.71315200  0.71315200  0.28684800  1.0
  Ba  Ba5  1  0.69019400  0.10326900  0.10326900  1.0
  Ba  Ba6  1  0.28684800  0.28684800  0.71315200  1.0
  Ba  Ba7  1  0.10326900  0.10326900  0.69019400  1.0
  Ba  Ba8  1  0.71315200  0.28684800  0.71315200  1.0
  Ba  Ba9  1  0.89673100  0.89673100  0.89673100  1.0
  Ba  Ba10  1  0.71315200  0.28684800  0.28684800  1.0
  Ba  Ba11  1  0.89673100  0.30980600  0.89673100  1.0
  Ba  Ba12  1  0.89673100  0.89673100  0.30980600  1.0
  Ba  Ba13  1  0.30980600  0.89673100  0.89673100  1.0
  Na  Na14  1  0.01275900  0.32908000  0.32908000  1.0
  Na  Na15  1  0.67092000  0.67092000  0.98724100  1.0
  Na  Na16  1  0.00000000  0.50000000  0.50000000  1.0
  Na  Na17  1  0.98724100  0.67092000  0.67092000  1.0
  Na  Na18  1  0.32908000  0.32908000  0.32908000  1.0
  Na  Na19  1  0.32908000  0.01275900  0.32908000  1.0
  Na  Na20  1  0.32908000  0.32908000  0.01275900  1.0
  Na  Na21  1  0.67092000  0.98724100  0.67092000  1.0
  Na  Na22  1  0.50000000  0.00000000  0.50000000  1.0
  Na  Na23  1  0.67092000  0.67092000  0.67092000  1.0
  Na  Na24  1  0.50000000  0.50000000  0.00000000  1.0
  Na  Na25  1  0.50000000  0.00000000  0.00000000  1.0
  Na  Na26  1  0.00000000  0.50000000  0.00000000  1.0
  Na  Na27  1  0.00000000  0.00000000  0.50000000  1.0
  Li  Li28  1  0.00000000  0.00000000  0.00000000  1.0
  N  N29  1  0.85327900  0.14672100  0.85327900  1.0
  N  N30  1  0.14672100  0.14672100  0.85327900  1.0
  N  N31  1  0.85327900  0.14672100  0.14672100  1.0
  N  N32  1  0.14672100  0.85327900  0.14672100  1.0
  N  N33  1  0.85327900  0.85327900  0.14672100  1.0
  N  N34  1  0.14672100  0.85327900  0.85327900  1.0

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