Ba14Na14CaN6

High-Entropy Materials HEA

MP-ID: mp-6645 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Ba14Na14CaN6

MP-ID

mp-6645

Elements

Sites

Density

2.7320

g/cm³

Volume

1,439.66

Å³

Cell a

12.6743

Cell b

12.6743

Cell c

12.6743

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
8.54	10.3486	69.7	(0,0,1)
8.54	10.3485	34.9	(0,1,0)
8.54	10.3485	34.9	(1,0,0)
9.87	8.9621	100.0	(1,1,0)
16.40	5.4044	2.9	(1,0,2)
16.40	5.4044	1.4	(1,1,-1)
16.40	5.4044	2.2	(1,2,0)
16.40	5.4043	2.2	(2,1,0)
17.14	5.1743	26.7	(0,0,2)
17.14	5.1743	13.4	(0,2,0)
17.14	5.1743	13.4	(2,0,0)
21.61	4.1121	5.4	(1,1,3)
21.61	4.1121	5.4	(0,1,-2)
21.61	4.1121	5.4	(1,0,-2)
21.61	4.1121	5.4	(0,2,-1)
21.61	4.1121	5.4	(3,1,1)
21.61	4.1121	5.4	(2,-1,0)
24.33	3.6588	7.1	(1,0,3)
24.33	3.6588	7.1	(3,2,3)
24.33	3.6588	7.1	(1,1,-2)
24.33	3.6588	3.5	(1,3,0)
24.33	3.6588	7.1	(1,-2,1)
24.33	3.6588	10.6	(3,1,0)
25.83	3.4495	40.0	(0,0,3)

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Energy Properties

Formation Energy/atom

-0.31667

eV/atom

Energy/atom

-3.10767

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.0967

eV/atom

Volume/atom

41.13

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.5000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000350

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ba · 0.400

Element Family

Alkali-AlkEarth

Solute Fraction

0.600

Interstitial Fraction

0.171

High-Entropy Alloy Features

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

0.1611

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

27.394%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8019

smaller = more stable mixing

VEC

2.114

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-34.692

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8201

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacfjdc aaagjrmg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-6645

Reference Citation

The crystal structure and related material properties of Ba14Na14CaN6 were obtained from the Materials Project database (MP-ID: mp-6645, 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_Ba14Na14CaN6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.67431210
_cell_length_b   12.67431762
_cell_length_c   12.67433692
_cell_angle_alpha   59.99994964
_cell_angle_beta   59.99993522
_cell_angle_gamma   59.99991568
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba14Na14CaN6
_chemical_formula_sum   'Ba14 Na14 Ca1 N6'
_cell_volume   1439.65549266
_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  0.89389660  0.89389680  0.89389691  1.0
  Ba  Ba1  1  0.68168903  0.10610347  0.10610425  1.0
  Ba  Ba2  1  0.10610340  0.10610320  0.68169131  1.0
  Ba  Ba3  1  0.10610385  0.68168920  0.10610397  1.0
  Ba  Ba4  1  0.89389660  0.89389680  0.31830869  1.0
  Ba  Ba5  1  0.89389615  0.31831080  0.89389603  1.0
  Ba  Ba6  1  0.31831097  0.89389653  0.89389575  1.0
  Ba  Ba7  1  0.10610340  0.10610320  0.10610309  1.0
  Ba  Ba8  1  0.28607070  0.71392962  0.28607072  1.0
  Ba  Ba9  1  0.71392891  0.71392950  0.28607079  1.0
  Ba  Ba10  1  0.28607109  0.28607050  0.71392921  1.0
  Ba  Ba11  1  0.28607070  0.71392962  0.71392895  1.0
  Ba  Ba12  1  0.71392930  0.28607038  0.28607105  1.0
  Ba  Ba13  1  0.71392930  0.28607038  0.71392928  1.0
  Na  Na14  1  0.67146621  0.67146623  0.67146612  1.0
  Na  Na15  1  0.01439853  0.32853375  0.32853386  1.0
  Na  Na16  1  0.32853379  0.32853377  0.01439855  1.0
  Na  Na17  1  0.32853401  0.01439848  0.32853375  1.0
  Na  Na18  1  0.67146621  0.67146623  0.98560145  1.0
  Na  Na19  1  0.67146599  0.98560152  0.67146625  1.0
  Na  Na20  1  0.98560147  0.67146625  0.67146614  1.0
  Na  Na21  1  0.32853379  0.32853377  0.32853388  1.0
  Na  Na22  1  0.50000000  0.00000000  -0.00000000  1.0
  Na  Na23  1  -0.00000000  0.50000000  0.50000000  1.0
  Na  Na24  1  -0.00000000  0.50000000  -0.00000000  1.0
  Na  Na25  1  0.50000000  0.00000000  0.50000000  1.0
  Na  Na26  1  0.50000000  0.50000000  -0.00000000  1.0
  Na  Na27  1  -0.00000000  0.00000000  0.50000000  1.0
  Ca  Ca28  1  -0.00000000  0.00000000  -0.00000000  1.0
  N  N29  1  0.14398823  0.85601187  0.14398795  1.0
  N  N30  1  0.85601177  0.85601198  0.14398813  1.0
  N  N31  1  0.14398823  0.14398802  0.85601187  1.0
  N  N32  1  0.14398823  0.85601187  0.85601195  1.0
  N  N33  1  0.85601177  0.14398813  0.14398805  1.0
  N  N34  1  0.85601177  0.14398813  0.85601205  1.0

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