TiNb2Mo13

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3296647 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

TiNb2Mo13

MP-ID

mp-3296647

Elements

Sites

Density

9.6526

g/cm³

Volume

254.76

Å³

Cell a

6.3387

Cell b

6.3387

Cell c

6.3406

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/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 8)

2θ	d (Å)	I	hkl
40.23	2.2414	100.0	(2,0,2)
40.24	2.2411	50.0	(2,2,0)
58.20	1.5852	8.1	(0,0,4)
58.22	1.5847	16.2	(4,0,0)
73.13	1.2941	16.4	(2,2,4)
73.14	1.2940	32.8	(4,2,2)
86.93	1.1207	10.8	(4,0,4)
86.94	1.1205	5.4	(4,4,0)

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Energy Properties

Formation Energy/atom

-0.08313

eV/atom

Energy/atom

-25.16698

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.1670

eV/atom

Volume/atom

15.92

Å³

c/a Ratio

1.0003

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0031

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mo · 0.813

Element Family

4d-TM

Solute Fraction

0.188

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.6019

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

5.0044

J/mol·K

Ω Parameter

8.3572

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

2.044%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2267

smaller = more stable mixing

VEC

5.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.688

kJ/mol; negative = exothermic mixing

Entropy Norm

0.5479

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.896

Family

Mo-rich Multi-Component

Matrix Element

Mo · 0.813

Related Tasks

Related computation task IDs (1)

aaahfosd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296647

Reference Citation

The crystal structure and related material properties of TiNb2Mo13 were obtained from the Materials Project database (MP-ID: mp-3296647, 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_TiNb2Mo13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.33869275
_cell_length_b   6.33869275
_cell_length_c   6.34061785
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiNb2Mo13
_chemical_formula_sum   'Ti1 Nb2 Mo13'
_cell_volume   254.75984814
_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
  Ti  Ti0  1  0.00000000  0.00000000  0.50000000  1.0
  Nb  Nb1  1  0.50000000  0.00000000  0.00000000  1.0
  Nb  Nb2  1  0.00000000  0.50000000  0.00000000  1.0
  Mo  Mo3  1  0.00000000  0.00000000  0.00000000  1.0
  Mo  Mo4  1  0.50000000  0.50000000  0.00000000  1.0
  Mo  Mo5  1  0.25070798  0.25070798  0.25214710  1.0
  Mo  Mo6  1  0.74929102  0.25070798  0.25214710  1.0
  Mo  Mo7  1  0.25070798  0.74929102  0.25214710  1.0
  Mo  Mo8  1  0.74929102  0.74929102  0.25214710  1.0
  Mo  Mo9  1  0.50000000  0.00000000  0.50000000  1.0
  Mo  Mo10  1  0.00000000  0.50000000  0.50000000  1.0
  Mo  Mo11  1  0.50000000  0.50000000  0.50000000  1.0
  Mo  Mo12  1  0.25070798  0.25070798  0.74785190  1.0
  Mo  Mo13  1  0.74929102  0.25070798  0.74785190  1.0
  Mo  Mo14  1  0.25070798  0.74929102  0.74785190  1.0
  Mo  Mo15  1  0.74929102  0.74929102  0.74785190  1.0

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