Ba2NaO

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1019519 · Space group: Cmme (#67)

Materials Project API

Basic Information

Formula

Ba2NaO

MP-ID

mp-1019519

Elements

Sites

Density

2.8554

g/cm³

Volume

364.79

Å³

Cell a

8.4493

Cell b

8.4493

Cell c

7.0425

α Angle

90.00

β Angle

90.00

γ Angle

133.48

Space Group

Cmme

Point Group

mmm

Crystal System

Orthorhombic

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
11.40	7.7627	29.6	(1,-1,0)
12.57	7.0425	18.6	(0,0,1)
17.00	5.2159	9.3	(1,-1,1)
19.19	4.6240	28.4	(1,0,1)
22.91	3.8813	4.7	(2,-2,0)
25.18	3.5364	100.0	(2,-1,1)
25.29	3.5212	13.1	(0,0,2)
26.22	3.3993	1.2	(2,-2,1)
26.72	3.3364	21.9	(1,1,0)
27.82	3.2068	1.7	(1,-1,2)
29.13	3.0653	3.2	(2,0,0)
29.25	3.0534	11.1	(1,0,2)
29.63	3.0152	2.1	(1,1,1)
31.84	2.8106	1.0	(2,0,1)
33.59	2.6683	16.5	(2,-1,2)
34.30	2.6141	4.2	(3,-2,1)
34.39	2.6079	3.6	(2,-2,2)
34.67	2.5876	11.0	(3,-3,0)
35.48	2.5301	5.4	(3,-1,0)
37.01	2.4288	1.2	(3,-3,1)
37.12	2.4219	13.2	(1,1,2)
37.78	2.3811	2.9	(3,-1,1)
38.34	2.3475	4.3	(0,0,3)
38.96	2.3120	3.6	(2,0,2)

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Energy Properties

Formation Energy/atom

-1.44884

eV/atom

Energy/atom

-3.98075

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.9795

eV/atom

Volume/atom

45.60

Å³

c/a Ratio

0.8335

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.1326

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.003100

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

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.891%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0985

smaller = more stable mixing

VEC

2.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.429

Family

Ba-rich Multi-Component

Matrix Element

Ba · 0.500

Related Tasks

Related computation task IDs (5)

aaadmzzi aaadsrzu aaaelxzv aaaetpaa aaafsdua

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1019519

Reference Citation

The crystal structure and related material properties of Ba2NaO were obtained from the Materials Project database (MP-ID: mp-1019519, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Ba2NaO
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.44928166
_cell_length_b   8.44928166
_cell_length_c   7.04248323
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   133.48365414
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2NaO
_chemical_formula_sum   'Ba4 Na2 O2'
_cell_volume   364.79186649
_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  0.91400190  0.08599810  0.80826835  1.0
  Ba  Ba1  1  0.08599810  0.91400190  0.19173165  1.0
  Ba  Ba2  1  0.41400190  0.58599810  0.19173165  1.0
  Ba  Ba3  1  0.58599810  0.41400190  0.80826835  1.0
  Na  Na4  1  0.75000000  0.25000000  0.31238635  1.0
  Na  Na5  1  0.25000000  0.75000000  0.68761365  1.0
  O  O6  1  0.25000000  0.25000000  -0.00000000  1.0
  O  O7  1  0.75000000  0.75000000  -0.00000000  1.0

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