BaNa2

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-11820 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

BaNa2

MP-ID

mp-11820

Elements

Sites

Density

2.1657

g/cm³

Volume

562.19

Å³

Cell a

7.3713

Cell b

7.3713

Cell c

11.9472

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

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 24)

2θ	d (Å)	I	hkl
13.87	6.3838	30.5	(1,-1,0,0)
13.87	6.3838	15.2	(1,0,-1,0)
14.83	5.9736	27.6	(0,0,0,2)
15.74	5.6304	20.4	(1,0,-1,1)
15.74	5.6304	10.2	(1,0,-1,-1)
20.36	4.3618	22.6	(1,0,-1,2)
20.36	4.3618	4.5	(1,0,-1,-2)
24.15	3.6857	64.5	(1,1,-2,0)
24.15	3.6857	32.3	(2,-1,-1,0)
26.38	3.3788	100.0	(1,0,-1,3)
26.38	3.3788	20.0	(1,0,-1,-3)
27.95	3.1919	6.7	(0,2,-2,0)
27.95	3.1919	13.4	(2,0,-2,0)
28.46	3.1367	69.8	(2,-1,-1,2)
28.46	3.1367	34.9	(2,-1,-1,-2)
28.95	3.0837	26.6	(2,-2,0,1)
28.95	3.0837	13.3	(2,0,-2,1)
29.92	2.9868	3.0	(0,0,0,4)
36.06	2.4906	10.3	(2,0,-2,3)
36.06	2.4906	6.9	(2,-2,0,-3)
36.06	2.4906	3.4	(2,0,-2,-3)
37.27	2.4128	1.3	(1,-3,2,0)
37.27	2.4128	3.8	(3,-2,-1,0)
37.27	2.4128	2.5	(3,-1,-2,0)

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Energy Properties

Formation Energy/atom

0.00201

eV/atom

Energy/atom

-1.53213

eV/atom

Energy above Hull

0.0096

eV/atom

Uncorrected Energy

-11.1990

eV/atom

Volume/atom

46.85

Å³

c/a Ratio

1.6208

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.7041

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.003030

μB/Å³

Elastic Properties

K_VRH

8.587

GPa

G_VRH

5.631

GPa

Young's Modulus E

13.863

GPa

Poisson Ratio ν

0.231

Pugh Ratio K/G

1.525

Vickers Hardness Est.

0.355

GPa

Ductility

Ductile

Anisotropy

0.062

Lame λ

4.833

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Na · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.616

Family

Binary Alloy

Matrix Element

Na · 0.667

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0620

Homogeneous Poisson ν

0.2310

Debye Temperature

233.8

Sound Velocity

1,786.2

m/s

Homogeneity

0.2310

Related Tasks

Related computation task IDs (4)

aaadnkbx aaadtfnb aaaelhcm aaaetmwq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-11820

Reference Citation

The crystal structure and related material properties of BaNa2 were obtained from the Materials Project database (MP-ID: mp-11820, 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_BaNa2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.37131842
_cell_length_b   7.37132089
_cell_length_c   11.94717232
_cell_angle_alpha   90.00000066
_cell_angle_beta   89.99998164
_cell_angle_gamma   120.00000675
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNa2
_chemical_formula_sum   'Ba4 Na8'
_cell_volume   562.19401667
_cell_formula_units_Z   4
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  0.33333300  0.66666700  0.43844501  1.0
  Ba  Ba1  1  0.66666700  0.33333300  0.93846384  1.0
  Ba  Ba2  1  0.66666700  0.33333300  0.56160607  1.0
  Ba  Ba3  1  0.33333300  0.66666700  0.06152088  1.0
  Na  Na4  1  0.16905016  0.33810331  0.75003917  1.0
  Na  Na5  1  0.83095544  0.16904456  0.24994268  1.0
  Na  Na6  1  0.33808913  0.16904456  0.24994268  1.0
  Na  Na7  1  0.66189669  0.83094984  0.75003917  1.0
  Na  Na8  1  0.00000000  0.00000000  0.99997657  1.0
  Na  Na9  1  -0.00000000  -0.00000000  0.50004310  1.0
  Na  Na10  1  0.83095544  0.66191087  0.24994268  1.0
  Na  Na11  1  0.16905016  0.83094984  0.75003917  1.0

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