Na2Ti2As2O

High-Entropy Materials HEA Elasticity Data ELA

MP-ID: mp-1025360 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Na2Ti2As2O

MP-ID

mp-1025360

Elements

Sites

Density

3.9844

g/cm³

Volume

128.18

Å³

Cell a

8.2564

Cell b

8.2564

Cell c

8.2564

α Angle

151.46

β Angle

151.46

γ Angle

40.80

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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
11.43	7.7387	91.5	(1,1,-1)
22.59	3.9360	43.5	(1,0,-1)
22.98	3.8693	3.4	(2,2,-2)
27.92	3.1953	17.6	(2,1,-2)
31.08	2.8778	26.4	(1,-1,0)
33.21	2.6973	25.7	(2,0,-1)
34.78	2.5796	7.4	(3,3,-3)
36.47	2.4638	77.9	(3,2,-3)
39.01	2.3091	100.0	(3,1,-2)
44.53	2.0349	59.0	(1,-1,1)
46.12	1.9680	9.0	(2,0,-2)
46.76	1.9428	3.8	(4,3,-4)
46.97	1.9347	10.9	(4,4,-4)
47.32	1.9208	6.5	(4,2,-3)
50.49	1.8076	10.8	(2,-1,-1)
50.69	1.8010	2.3	(3,1,-3)
53.38	1.7164	5.4	(3,0,-2)
57.70	1.5976	5.4	(4,2,-4)
58.24	1.5841	14.2	(5,4,-5)
58.86	1.5690	35.9	(4,1,-3)
59.75	1.5477	4.7	(5,5,-5)
64.79	1.4389	17.8	(2,-2,0)
66.04	1.4146	2.7	(3,-1,-1)
66.54	1.4052	2.8	(5,2,-4)

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Energy Properties

Formation Energy/atom

-1.32593

eV/atom

Energy/atom

-6.00630

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-5.9082

eV/atom

Volume/atom

18.31

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0771

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.008400

μB/Å³

Elastic Properties

K_VRH

59.913

GPa

G_VRH

26.878

GPa

Young's Modulus E

70.145

GPa

Poisson Ratio ν

0.305

Pugh Ratio K/G

2.229

Vickers Hardness Est.

2.369

GPa

Ductility

Brittle

Anisotropy

0.604

Lame λ

41.994

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

0.3660

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

30.187%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8128

smaller = more stable mixing

VEC

2.857

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-30.089

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

0.6040

Homogeneous Poisson ν

0.3050

Debye Temperature

424.4

Sound Velocity

2,902.9

m/s

Homogeneity

0.3050

Related Tasks

Related computation task IDs (5)

aaadocfb aaadvvyz aaadxspz aaaeqcnm aaafbari

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025360

Reference Citation

The crystal structure and related material properties of Na2Ti2As2O were obtained from the Materials Project database (MP-ID: mp-1025360, 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_Na2Ti2As2O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.25643746
_cell_length_b   8.25643746
_cell_length_c   8.25643746
_cell_angle_alpha   151.46368773
_cell_angle_beta   151.46368773
_cell_angle_gamma   40.79701858
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2Ti2As2O
_chemical_formula_sum   'Na2 Ti2 As2 O1'
_cell_volume   128.17605520
_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  0.18196500  0.18196500  0.00000000  1.0
  Na  Na1  1  0.81803500  0.81803500  0.00000000  1.0
  Ti  Ti2  1  0.50000000  0.00000000  0.50000000  1.0
  Ti  Ti3  1  0.00000000  0.50000000  0.50000000  1.0
  As  As4  1  0.38253800  0.38253800  0.00000000  1.0
  As  As5  1  0.61746200  0.61746200  0.00000000  1.0
  O  O6  1  0.00000000  0.00000000  0.00000000  1.0

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