U4TaMnOs6

High-Entropy Materials HEA

MP-ID: mp-3293716 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

U4TaMnOs6

MP-ID

mp-3293716

Elements

Sites

Density

18.0965

g/cm³

Volume

213.74

Å³

Cell a

5.6115

Cell b

5.6115

Cell c

7.8381

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-3m1

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

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
18.26	4.8597	1.1	(1,0,-1,0)
21.52	4.1302	3.9	(1,0,-1,1)
21.52	4.1302	2.0	(0,1,-1,1)
22.69	3.9190	8.8	(0,0,0,2)
29.28	3.0507	4.0	(1,0,-1,2)
31.90	2.8057	13.2	(2,-1,-1,0)
31.90	2.8057	26.4	(1,1,-2,0)
33.94	2.6416	1.0	(2,-1,-1,1)
37.00	2.4298	18.0	(2,0,-2,0)
37.00	2.4298	9.0	(0,2,-2,0)
38.80	2.3209	48.3	(2,0,-2,1)
38.80	2.3209	96.6	(2,-2,0,1)
39.15	2.3012	100.0	(1,0,-1,3)
39.50	2.2814	57.3	(2,-1,-1,2)
39.50	2.2814	28.6	(1,-2,1,2)
43.84	2.0651	11.4	(2,0,-2,2)
43.84	2.0651	5.7	(0,2,-2,2)
46.34	1.9595	6.8	(0,0,0,4)
50.20	1.8173	13.5	(1,0,-1,4)
51.07	1.7883	1.0	(3,-1,-2,1)
51.07	1.7883	1.0	(2,-3,1,1)
51.35	1.7793	1.6	(2,0,-2,3)
55.23	1.6632	1.4	(3,-1,-2,2)
55.23	1.6632	2.9	(2,1,-3,2)

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Energy Properties

Formation Energy/atom

-0.25526

eV/atom

Energy/atom

-58.66815

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-58.6682

eV/atom

Volume/atom

17.81

Å³

c/a Ratio

1.3968

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.4645

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.039600

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Os · 0.500

Element Family

5d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1269

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3693

J/mol·K

Ω Parameter

2.4073

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.845%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3890

smaller = more stable mixing

VEC

7.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.816

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8129

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkjk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293716

Reference Citation

The crystal structure and related material properties of U4TaMnOs6 were obtained from the Materials Project database (MP-ID: mp-3293716, 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_U4TaMnOs6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.61147559
_cell_length_b   5.61147444
_cell_length_c   7.83807914
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000059
_symmetry_Int_Tables_number   1
_chemical_formula_structural   U4TaMnOs6
_chemical_formula_sum   'U4 Ta1 Mn1 Os6'
_cell_volume   213.74420077
_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
  U  U0  1  0.33333300  0.66666700  0.42481256  1.0
  U  U1  1  0.66666700  0.33333300  0.57518744  1.0
  U  U2  1  0.66666700  0.33333300  0.91180223  1.0
  U  U3  1  0.33333300  0.66666700  0.08819777  1.0
  Ta  Ta4  1  0.00000000  0.00000000  0.00000000  1.0
  Mn  Mn5  1  0.00000000  0.00000000  0.50000000  1.0
  Os  Os6  1  0.82849913  0.17150087  0.25554499  1.0
  Os  Os7  1  0.82849913  0.65699926  0.25554499  1.0
  Os  Os8  1  0.34300074  0.17150087  0.25554499  1.0
  Os  Os9  1  0.17150087  0.82849913  0.74445501  1.0
  Os  Os10  1  0.17150087  0.34300074  0.74445501  1.0
  Os  Os11  1  0.65699926  0.82849913  0.74445501  1.0

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