TiMnAs

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079806 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

TiMnAs

MP-ID

mp-1079806

Elements

Sites

Density

6.2288

g/cm³

Volume

142.14

Å³

Cell a

3.5650

Cell b

6.7853

Cell c

6.7853

α Angle

120.00

β Angle

90.00

γ Angle

90.00

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
24.98	3.5650	2.0	(1,0,-1,0)
26.27	3.3926	14.0	(0,2,-2,-1)
26.27	3.3926	7.0	(0,1,-1,1)
29.30	3.0479	20.3	(1,1,-2,-1)
36.56	2.4576	100.0	(1,2,-3,-1)
39.76	2.2673	99.5	(1,2,-3,-2)
40.62	2.2210	31.0	(0,3,-3,-2)
46.35	1.9587	67.4	(0,3,-3,-3)
48.28	1.8851	51.7	(1,3,-4,-2)
51.25	1.7825	28.6	(2,0,-2,0)
54.06	1.6963	7.3	(0,4,-4,-2)
56.46	1.6298	6.0	(0,4,-4,-3)
58.49	1.5779	3.4	(2,2,-4,-1)
58.49	1.5779	1.7	(2,1,-3,1)
60.44	1.5318	5.8	(1,4,-5,-2)
62.68	1.4822	4.2	(1,4,-5,-3)
62.68	1.4822	2.1	(1,3,-4,1)
63.31	1.4691	1.1	(0,4,-4,-4)
67.36	1.3901	12.0	(2,3,-5,-2)
69.76	1.3481	1.8	(0,5,-5,-3)
71.57	1.3183	34.6	(2,3,-5,-3)
73.91	1.2823	9.5	(0,5,-5,-4)
75.38	1.2610	22.6	(1,5,-6,-3)
75.38	1.2610	11.3	(1,3,-4,2)

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Energy Properties

Formation Energy/atom

-0.39230

eV/atom

Energy/atom

-7.63484

eV/atom

Energy above Hull

0.2578

eV/atom

Uncorrected Energy

-7.6348

eV/atom

Volume/atom

15.79

Å³

c/a Ratio

1.9033

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.5836

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.060390

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ti · 0.333

Element Family

3d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

3.8962

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.179%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2994

smaller = more stable mixing

VEC

4.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.556

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.383

Family

Ti-rich Multi-Component

Matrix Element

Ti · 0.333

Related Tasks

Related computation task IDs (5)

aaadmgks aaadsvqk aaaeulfl aaaeyzsq aaafxdlo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079806

Reference Citation

The crystal structure and related material properties of TiMnAs were obtained from the Materials Project database (MP-ID: mp-1079806, 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_TiMnAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.56494600
_cell_length_b   6.78527653
_cell_length_c   6.78527653
_cell_angle_alpha   120.00000517
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiMnAs
_chemical_formula_sum   'Ti3 Mn3 As3'
_cell_volume   142.14077153
_cell_formula_units_Z   3
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  0.26169600  1.0
  Ti  Ti1  1  0.00000000  0.26169600  0.00000000  1.0
  Ti  Ti2  1  0.00000000  0.73830400  0.73830400  1.0
  Mn  Mn3  1  0.50000000  0.00000000  0.60927800  1.0
  Mn  Mn4  1  0.50000000  0.60927800  0.00000000  1.0
  Mn  Mn5  1  0.50000000  0.39072200  0.39072200  1.0
  As  As6  1  0.00000000  0.33333300  0.66666700  1.0
  As  As7  1  0.00000000  0.66666700  0.33333300  1.0
  As  As8  1  0.50000000  0.00000000  0.00000000  1.0

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