Na2Ti2Sb2O

High-Entropy Materials HEA Elasticity Data ELA

MP-ID: mp-6328 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Na2Ti2Sb2O

MP-ID

mp-6328

Elements

Sites

Density

4.6019

g/cm³

Volume

144.78

Å³

Cell a

4.1528

Cell b

4.1528

Cell c

8.8940

α Angle

103.50

β Angle

103.50

γ Angle

90.00

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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
10.54	8.3953	49.2	(0,0,1)
21.17	4.1976	17.4	(0,0,2)
22.05	4.0313	70.0	(1,0,0)
26.73	3.3350	37.7	(1,0,1)
30.44	2.9365	37.5	(1,1,-1)
31.98	2.7984	4.8	(0,0,3)
32.30	2.7718	13.8	(1,1,0)
34.34	2.6112	75.6	(1,0,2)
37.37	2.4062	100.0	(1,1,1)
43.10	2.0988	14.1	(0,0,4)
43.57	2.0771	10.4	(1,0,3)
43.59	2.0764	48.7	(2,0,-1)
44.74	2.0258	3.2	(1,1,2)
44.97	2.0157	4.4	(2,0,0)
48.94	1.8611	8.5	(2,0,1)
49.37	1.8459	16.9	(2,1,-1)
51.87	1.7627	11.6	(2,1,0)
53.68	1.7075	4.3	(1,1,3)
53.87	1.7018	15.9	(1,0,4)
54.66	1.6791	2.8	(0,0,5)
55.07	1.6675	3.3	(2,0,2)
56.63	1.6252	33.7	(2,1,1)
62.97	1.4761	17.3	(2,0,3)
63.33	1.4685	6.9	(2,1,2)

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Energy Properties

Formation Energy/atom

-1.17038

eV/atom

Energy/atom

-5.69615

eV/atom

Energy above Hull

0.0164

eV/atom

Uncorrected Energy

-5.5980

eV/atom

Volume/atom

20.68

Å³

c/a Ratio

2.1417

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0325

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000220

μB/Å³

Elastic Properties

K_VRH

52.503

GPa

G_VRH

29.889

GPa

Young's Modulus E

75.366

GPa

Poisson Ratio ν

0.261

Pugh Ratio K/G

1.757

Vickers Hardness Est.

4.550

GPa

Ductility

Brittle

Anisotropy

-2.973

Lame λ

32.577

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Na · 0.286

Element Family

Alkali-AlkEarth

Solute Fraction

0.714

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3518

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.2387

J/mol·K

Ω Parameter

0.2098

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

26.804%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7984

smaller = more stable mixing

VEC

3.429

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-49.634

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9751

SS Former

Phase Tendency

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

-2.9730

Homogeneous Poisson ν

0.2610

Debye Temperature

311.4

Sound Velocity

2,832.9

m/s

Homogeneity

0.2610

Related Tasks

Related computation task IDs (5)

aaadmtxd aaaeumaa aaaeysvt aaaezvhh aaafwxwh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-6328

Reference Citation

The crystal structure and related material properties of Na2Ti2Sb2O were obtained from the Materials Project database (MP-ID: mp-6328, 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_Na2Ti2Sb2O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.15277600
_cell_length_b   4.15277600
_cell_length_c   8.89398561
_cell_angle_alpha   103.50084996
_cell_angle_beta   103.50084996
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2Ti2Sb2O
_chemical_formula_sum   'Na2 Ti2 Sb2 O1'
_cell_volume   144.78067385
_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
  Na  Na0  1  0.68278900  0.68278900  0.36557800  1.0
  Na  Na1  1  0.31721100  0.31721100  0.63442200  1.0
  Ti  Ti2  1  0.00000000  0.50000000  0.00000000  1.0
  Ti  Ti3  1  0.50000000  0.00000000  0.00000000  1.0
  Sb  Sb4  1  0.12082600  0.12082600  0.24165200  1.0
  Sb  Sb5  1  0.87917400  0.87917400  0.75834800  1.0
  O  O6  1  0.50000000  0.50000000  0.00000000  1.0

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