NaMg6Ti

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1021382 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

NaMg6Ti

MP-ID

mp-1021382

Elements

Sites

Density

1.9412

g/cm³

Volume

370.72

Å³

Cell a

5.0909

Cell b

6.6938

Cell c

10.8786

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

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
15.54	5.7010	9.5	(0,1,1)
16.30	5.4393	2.4	(0,0,2)
17.42	5.0909	1.7	(1,0,0)
23.43	3.7973	2.8	(1,1,1)
23.94	3.7169	1.4	(1,0,2)
27.98	3.1884	1.4	(0,1,3)
31.38	2.8505	21.6	(0,2,2)
32.93	2.7197	13.2	(0,0,4)
33.15	2.7022	1.7	(1,1,3)
35.26	2.5454	34.6	(2,0,0)
36.11	2.4872	100.0	(1,2,2)
37.49	2.3988	39.8	(1,0,4)
38.74	2.3243	1.6	(2,1,1)
45.14	2.0085	1.5	(1,3,1)
47.43	1.9169	1.1	(1,1,5)
47.91	1.8986	12.5	(2,2,2)
49.02	1.8584	8.1	(2,0,4)
54.86	1.6735	8.8	(0,4,0)
57.84	1.5942	14.7	(0,2,6)
63.84	1.4581	17.0	(3,2,2)
64.75	1.4397	7.2	(3,0,4)
65.49	1.4253	3.1	(0,4,4)
66.91	1.3983	9.2	(2,4,0)
68.35	1.3725	11.8	(1,4,4)

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Energy Properties

Formation Energy/atom

0.21577

eV/atom

Energy/atom

-2.16173

eV/atom

Energy above Hull

0.2158

eV/atom

Uncorrected Energy

-2.1617

eV/atom

Volume/atom

23.17

Å³

c/a Ratio

2.1369

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.1435

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.011180

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.750

Element Family

Alkali-AlkEarth

Solute Fraction

0.250

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7356

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.1160

J/mol·K

Ω Parameter

1.3245

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.279%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1559

smaller = more stable mixing

VEC

2.125

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

4.531

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.645

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaacgdhd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1021382

Reference Citation

The crystal structure and related material properties of NaMg6Ti were obtained from the Materials Project database (MP-ID: mp-1021382, 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_NaMg6Ti
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.09088800
_cell_length_b   6.69380800
_cell_length_c   10.87861900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaMg6Ti
_chemical_formula_sum   'Na2 Mg12 Ti2'
_cell_volume   370.71534289
_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  0.50000000  0.50000000  0.83589500  1.0
  Na  Na1  1  0.50000000  0.00000000  0.33589500  1.0
  Mg  Mg2  1  0.50000000  0.25382600  0.08417900  1.0
  Mg  Mg3  1  0.50000000  0.74617400  0.08417900  1.0
  Mg  Mg4  1  0.00000000  0.23620700  0.91257200  1.0
  Mg  Mg5  1  0.00000000  0.76379300  0.91257200  1.0
  Mg  Mg6  1  0.00000000  0.50000000  0.17040100  1.0
  Mg  Mg7  1  0.00000000  0.50000000  0.66127400  1.0
  Mg  Mg8  1  0.50000000  0.75382600  0.58417900  1.0
  Mg  Mg9  1  0.50000000  0.24617400  0.58417900  1.0
  Mg  Mg10  1  0.00000000  0.73620700  0.41257200  1.0
  Mg  Mg11  1  0.00000000  0.26379300  0.41257200  1.0
  Mg  Mg12  1  0.00000000  0.00000000  0.67040100  1.0
  Mg  Mg13  1  0.00000000  0.00000000  0.16127400  1.0
  Ti  Ti14  1  0.50000000  0.50000000  0.33893200  1.0
  Ti  Ti15  1  0.50000000  0.00000000  0.83893200  1.0

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