Lu2U(AlOs)3

High-Entropy Materials HEA

MP-ID: mp-3248863 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Lu2U(AlOs)3

MP-ID

mp-3248863

Elements

Sites

Density

12.5391

g/cm³

Volume

164.16

Å³

Cell a

6.7469

Cell b

6.7469

Cell c

4.0196

α Angle

90.00

β Angle

90.00

γ Angle

116.21

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

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 24)

2θ	d (Å)	I	hkl
14.63	6.0531	40.6	(1,0,-1,0)
15.47	5.7284	2.1	(1,-1,0,0)
22.11	4.0196	19.9	(0,0,0,1)
24.98	3.5647	32.4	(1,1,-2,0)
26.48	3.3664	46.5	(2,-1,-1,0)
26.62	3.3485	29.9	(1,0,-1,1)
27.10	3.2903	7.4	(1,-1,0,1)
29.51	3.0266	19.1	(0,2,-2,0)
29.51	3.0266	19.1	(2,0,-2,0)
31.23	2.8642	4.0	(2,-2,0,0)
33.60	2.6670	42.6	(1,1,-2,1)
34.76	2.5808	100.0	(2,-1,-1,1)
37.19	2.4178	45.0	(0,2,-2,1)
37.19	2.4178	45.0	(2,0,-2,1)
38.60	2.3326	95.5	(2,-2,0,1)
38.70	2.3269	22.2	(2,1,-3,0)
40.40	2.2328	6.7	(1,-3,2,0)
40.40	2.2328	6.7	(3,-1,-2,0)
41.39	2.1815	6.9	(3,-2,-1,0)
44.93	2.0177	18.9	(0,3,-3,0)
44.93	2.0177	18.9	(3,0,-3,0)
45.02	2.0138	18.4	(1,2,-3,1)
45.02	2.0138	18.4	(2,1,-3,1)
45.11	2.0098	50.8	(0,0,0,2)

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Energy Properties

Formation Energy/atom

-0.56297

eV/atom

Energy/atom

-37.81339

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-37.8134

eV/atom

Volume/atom

18.24

Å³

c/a Ratio

0.5958

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0022

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

Al · 0.333

Element Family

PostTransition-Noble

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3108

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.8979

J/mol·K

Ω Parameter

7.7230

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.445%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3721

smaller = more stable mixing

VEC

4.625

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.818

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9455

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcwah

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3248863

Reference Citation

The crystal structure and related material properties of Lu2U(AlOs)3 were obtained from the Materials Project database (MP-ID: mp-3248863, 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_Lu2U(AlOs)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.74694182
_cell_length_b   6.74694297
_cell_length_c   4.01958101
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   116.21264442
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu2U(AlOs)3
_chemical_formula_sum   'Lu2 U1 Al3 Os3'
_cell_volume   164.15916478
_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
  Lu  Lu0  1  0.41666477  0.00282899  0.50000000  1.0
  Lu  Lu1  1  0.00282899  0.41666477  0.50000000  1.0
  U  U2  1  0.59666178  0.59666178  0.50000000  1.0
  Al  Al3  1  0.75543908  0.01791708  0.00000000  1.0
  Al  Al4  1  0.01791708  0.75543908  0.00000000  1.0
  Al  Al5  1  0.21760894  0.21760894  0.00000000  1.0
  Os  Os6  1  0.36634115  0.64797055  0.00000000  1.0
  Os  Os7  1  0.64797055  0.36634115  0.00000000  1.0
  Os  Os8  1  0.97856564  0.97856564  0.50000000  1.0

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