TaMn2O3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-31900 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

TaMn2O3

MP-ID

mp-31900

Elements

Sites

Density

8.1243

g/cm³

Volume

69.25

Å³

Cell a

5.1024

Cell b

5.1024

Cell c

3.0715

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6/mmm

Point Group

6/mmm

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 21)

2θ	d (Å)	I	hkl
20.09	4.4188	45.2	(1,0,-1,0)
29.07	3.0715	8.1	(0,0,0,1)
35.18	2.5512	81.7	(2,-1,-1,0)
35.60	2.5221	100.0	(1,0,-1,1)
40.84	2.2094	21.0	(2,0,-2,0)
46.26	1.9625	3.0	(2,-1,-1,1)
50.91	1.7936	58.2	(2,0,-2,1)
54.98	1.6702	7.7	(3,-1,-2,0)
60.26	1.5357	8.0	(0,0,0,2)
63.12	1.4730	14.7	(3,0,-3,0)
63.39	1.4673	37.8	(3,-1,-2,1)
64.21	1.4506	5.0	(1,0,-1,2)
70.97	1.3281	1.2	(3,0,-3,1)
71.74	1.3158	20.0	(2,-1,-1,2)
74.36	1.2756	12.4	(4,-2,-2,0)
75.37	1.2610	6.5	(2,0,-2,2)
77.96	1.2256	3.1	(4,-1,-3,0)
81.75	1.1781	2.5	(4,-2,-2,1)
85.26	1.1383	16.9	(4,-1,-3,1)
85.99	1.1305	5.0	(3,-1,-2,2)
88.51	1.1047	2.2	(4,0,-4,0)

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Energy Properties

Formation Energy/atom

-1.31636

eV/atom

Energy/atom

-8.82217

eV/atom

Energy above Hull

1.0065

eV/atom

Uncorrected Energy

-7.9227

eV/atom

Volume/atom

11.54

Å³

c/a Ratio

0.6020

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.6289

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.124600

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

3.1496

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.493%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9535

smaller = more stable mixing

VEC

5.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.889

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.318

Family

O-rich Multi-Component

Matrix Element

O · 0.500

Related Tasks

Related computation task IDs (5)

aaadmufu aaadreqo aaadxlyo aaaeuisp aaafsbpd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-31900

Reference Citation

The crystal structure and related material properties of TaMn2O3 were obtained from the Materials Project database (MP-ID: mp-31900, 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_TaMn2O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.10243806
_cell_length_b   5.10243806
_cell_length_c   3.07148600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000079
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaMn2O3
_chemical_formula_sum   'Ta1 Mn2 O3'
_cell_volume   69.25237170
_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
  Ta  Ta0  1  0.00000000  0.00000000  0.00000000  1.0
  Mn  Mn1  1  0.66666700  0.33333300  0.50000000  1.0
  Mn  Mn2  1  0.33333300  0.66666700  0.50000000  1.0
  O  O3  1  0.00000000  0.50000000  0.00000000  1.0
  O  O4  1  0.50000000  0.50000000  0.00000000  1.0
  O  O5  1  0.50000000  0.00000000  0.00000000  1.0

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