NaTi(SiO3)2

High-Entropy Materials HEA

MP-ID: mp-6465 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

NaTi(SiO3)2

MP-ID

mp-6465

Elements

Sites

Density

3.3079

g/cm³

Volume

223.91

Å³

Cell a

6.6473

Cell b

6.6473

Cell c

5.3124

α Angle

77.99

β Angle

77.99

γ Angle

83.30

Space Group

C2/c

Point Group

2/m

Crystal System

Monoclinic

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
13.66	6.4826	24.8	(1,0,0)
20.01	4.4382	11.8	(1,0,1)
20.10	4.4177	19.2	(1,-1,0)
24.15	3.6848	5.9	(1,0,-1)
26.69	3.3398	3.3	(1,-1,1)
27.52	3.2413	4.7	(2,0,0)
29.73	3.0054	100.0	(2,0,1)
29.86	2.9924	48.3	(2,1,0)
30.41	2.9391	10.5	(2,1,1)
35.13	2.5545	20.1	(2,-1,1)
35.18	2.5511	41.6	(0,0,2)
35.29	2.5436	1.4	(1,0,2)
35.51	2.5280	38.4	(2,0,-1)
38.67	2.3286	5.3	(2,1,-1)
40.37	2.2342	17.2	(1,0,-2)
40.85	2.2092	2.2	(1,-1,2)
41.80	2.1609	5.4	(3,0,0)
42.22	2.1405	17.8	(3,0,1)
42.36	2.1337	10.1	(3,1,1)
44.17	2.0503	8.7	(2,2,2)
44.71	2.0271	6.1	(1,1,-2)
44.71	2.0270	6.9	(2,-2,1)
46.02	1.9724	2.6	(2,-1,2)
46.71	1.9447	6.7	(3,-1,1)

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Energy Properties

Formation Energy/atom

-3.10167

eV/atom

Energy/atom

-8.07924

eV/atom

Energy above Hull

0.0135

eV/atom

Uncorrected Energy

-7.6670

eV/atom

Volume/atom

11.20

Å³

c/a Ratio

0.7992

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0029

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.008950

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.200

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0889

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0531

J/mol·K

Ω Parameter

0.0970

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

47.330%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9510

smaller = more stable mixing

VEC

3.700

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-56.138

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7855

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadmowu aaadsark aaaecvru aaaeurlr aaafcaqw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-6465

Reference Citation

The crystal structure and related material properties of NaTi(SiO3)2 were obtained from the Materials Project database (MP-ID: mp-6465, 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_NaTi(SiO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.64728944
_cell_length_b   6.64728944
_cell_length_c   5.31239795
_cell_angle_alpha   77.98933741
_cell_angle_beta   77.98933741
_cell_angle_gamma   83.30062554
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTi(SiO3)2
_chemical_formula_sum   'Na2 Ti2 Si4 O12'
_cell_volume   223.91012331
_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
  Na  Na0  1  0.69500600  0.30499400  0.75000000  1.0
  Na  Na1  1  0.30499400  0.69500600  0.25000000  1.0
  Ti  Ti2  1  0.91152000  0.08848000  0.25000000  1.0
  Ti  Ti3  1  0.08848000  0.91152000  0.75000000  1.0
  Si  Si4  1  0.80046100  0.61427000  0.24104200  1.0
  Si  Si5  1  0.61427000  0.80046100  0.74104200  1.0
  Si  Si6  1  0.19953900  0.38573000  0.75895800  1.0
  Si  Si7  1  0.38573000  0.19953900  0.25895800  1.0
  O  O8  1  0.10836100  0.62138400  0.69131700  1.0
  O  O9  1  0.89163900  0.37861600  0.30868300  1.0
  O  O10  1  0.03368100  0.20586400  0.84940700  1.0
  O  O11  1  0.96631900  0.79413600  0.15059300  1.0
  O  O12  1  0.34178100  0.35909000  0.98659900  1.0
  O  O13  1  0.65821900  0.64091000  0.01340100  1.0
  O  O14  1  0.35909000  0.34178100  0.48659900  1.0
  O  O15  1  0.64091000  0.65821900  0.51340100  1.0
  O  O16  1  0.37861600  0.89163900  0.80868300  1.0
  O  O17  1  0.62138400  0.10836100  0.19131700  1.0
  O  O18  1  0.79413600  0.96631900  0.65059300  1.0
  O  O19  1  0.20586400  0.03368100  0.34940700  1.0

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