TaMnSi

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079623 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

TaMnSi

MP-ID

mp-1079623

Elements

Sites

Density

10.3694

g/cm³

Volume

253.63

Å³

Cell a

7.3413

Cell b

7.3410

Cell c

7.3411

α Angle

127.83

β Angle

122.60

γ Angle

81.25

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
15.86	5.5863	11.4	(1,0,-1)
15.86	5.5863	11.4	(0,1,0)
15.91	5.5716	12.0	(1,1,-1)
25.26	3.5255	100.0	(1,-1,1)
27.63	3.2281	67.0	(1,-1,-1)
27.71	3.2196	64.8	(2,1,-2)
27.71	3.2196	64.8	(1,2,-1)
29.97	2.9815	9.0	(1,0,1)
29.97	2.9814	9.0	(2,-1,0)
29.97	2.9814	9.0	(0,1,-2)
29.97	2.9813	9.0	(1,-2,1)
29.99	2.9792	9.3	(2,0,0)
30.00	2.9791	9.3	(0,2,-2)
32.04	2.7932	38.6	(2,0,-2)
32.04	2.7932	38.6	(0,2,0)
32.13	2.7858	40.4	(2,2,-2)
37.79	2.3809	80.8	(0,0,2)
37.79	2.3808	80.8	(2,-2,0)
37.84	2.3775	78.4	(2,1,0)
37.84	2.3774	78.5	(3,0,-1)
37.84	2.3774	78.4	(1,2,-3)
37.84	2.3773	78.5	(0,3,-2)
41.23	2.1894	50.3	(1,1,1)
41.24	2.1893	50.2	(3,-1,-1)

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Energy Properties

Formation Energy/atom

-0.52547

eV/atom

Energy/atom

-9.34355

eV/atom

Energy above Hull

0.0190

eV/atom

Uncorrected Energy

-9.3672

eV/atom

Volume/atom

14.09

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.1783

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.016470

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ta · 0.333

Element Family

5d-TM

Solute Fraction

0.667

Interstitial Fraction

0.333

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

0.4541

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.252%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1780

smaller = more stable mixing

VEC

5.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-43.556

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.417

Family

Ta-rich Multi-Component

Matrix Element

Ta · 0.333

Related Tasks

Related computation task IDs (6)

aaadmpjo aaadsnly aaaeumub aaaezuyf aaafjifp aaagjrvq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079623

Reference Citation

The crystal structure and related material properties of TaMnSi were obtained from the Materials Project database (MP-ID: mp-1079623, 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_TaMnSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.34125301
_cell_length_b   7.34095345
_cell_length_c   7.34106656
_cell_angle_alpha   127.82578535
_cell_angle_beta   122.59899653
_cell_angle_gamma   81.25449586
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaMnSi
_chemical_formula_sum   'Ta6 Mn6 Si6'
_cell_volume   253.63263940
_cell_formula_units_Z   6
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
  Ta  Ta0  1  0.54353441  0.08475106  0.04121709  1.0
  Ta  Ta1  1  0.45646776  0.49767102  0.54121090  1.0
  Ta  Ta2  1  0.95677627  0.49757970  0.04081676  1.0
  Ta  Ta3  1  0.04322755  0.08404497  0.54081830  1.0
  Ta  Ta4  1  0.75001551  0.90709972  0.65713833  1.0
  Ta  Ta5  1  0.25002151  0.90710817  0.15712592  1.0
  Mn  Mn6  1  0.12513950  0.74592299  0.62170020  1.0
  Mn  Mn7  1  0.87483367  0.49657380  0.62074518  1.0
  Mn  Mn8  1  0.62421197  0.74592315  0.12077369  1.0
  Mn  Mn9  1  0.37576593  0.49658058  0.12168152  1.0
  Mn  Mn10  1  0.49999101  0.24693841  0.74693980  1.0
  Mn  Mn11  1  -0.00001088  0.24692952  0.24693033  1.0
  Si  Si12  1  0.33349848  0.83099931  0.49768450  1.0
  Si  Si13  1  0.66652338  0.16421150  0.49753949  1.0
  Si  Si14  1  0.83334364  0.83099503  0.99752664  1.0
  Si  Si15  1  0.16667511  0.16420760  -0.00231157  1.0
  Si  Si16  1  0.75034286  0.49757948  0.24723693  1.0
  Si  Si17  1  0.24964230  0.49687998  0.74722800  1.0

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