Lu2U(AlCo)3

High-Entropy Materials HEA

MP-ID: mp-3252695 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Lu2U(AlCo)3

MP-ID

mp-3252695

Elements

Sites

Density

9.4508

g/cm³

Volume

148.59

Å³

Cell a

6.9084

Cell b

7.1073

Cell c

3.5290

α Angle

90.00

β Angle

90.00

γ Angle

120.96

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
14.53	6.0949	48.5	(0,1,0)
25.06	3.5537	27.3	(1,-2,0)
25.24	3.5290	46.6	(0,0,1)
25.81	3.4523	21.0	(1,1,0)
25.81	3.4523	21.0	(2,-1,0)
29.24	3.0540	3.9	(0,1,1)
29.31	3.0475	62.7	(0,2,0)
30.17	2.9622	16.4	(2,0,0)
35.86	2.5041	33.8	(1,-2,1)
36.41	2.4678	100.0	(1,1,1)
38.76	2.3231	14.4	(1,-3,0)
38.76	2.3231	14.4	(2,-3,0)
39.05	2.3065	90.0	(0,2,1)
39.61	2.2754	13.9	(1,2,0)
39.73	2.2689	56.7	(2,0,1)
40.11	2.2481	6.6	(2,1,0)
40.11	2.2481	6.6	(3,-1,0)
44.60	2.0316	4.5	(0,3,0)
44.60	2.0316	4.5	(3,-3,0)
45.96	1.9748	7.8	(3,0,0)
46.82	1.9404	9.1	(1,-3,1)
47.55	1.9123	8.4	(1,2,1)
47.55	1.9123	8.4	(3,-2,1)
47.98	1.8961	6.1	(2,1,1)

Get direct link

Energy Properties

Formation Energy/atom

-0.45230

eV/atom

Energy/atom

-24.45239

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.4524

eV/atom

Volume/atom

16.51

Å³

c/a Ratio

0.5108

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0045

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

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

1.9157

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.003%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2361

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.444

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9455

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdbrr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3252695

Reference Citation

The crystal structure and related material properties of Lu2U(AlCo)3 were obtained from the Materials Project database (MP-ID: mp-3252695, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Lu2U(AlCo)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.90843314
_cell_length_b   7.10730323
_cell_length_c   3.52903123
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.95690143
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu2U(AlCo)3
_chemical_formula_sum   'Lu2 U1 Al3 Co3'
_cell_volume   148.59411948
_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  0.41546842  0.41588148  0.50000000  1.0
  Lu  Lu1  1  0.58453158  0.00041306  0.50000000  1.0
  U  U2  1  0.00000000  0.56771860  0.50000000  1.0
  Al  Al3  1  0.75844930  0.75869897  0.00000000  1.0
  Al  Al4  1  0.24155070  0.00024967  0.00000000  1.0
  Al  Al5  1  0.00000000  0.22486767  0.00000000  1.0
  Co  Co6  1  0.71725352  0.37782686  0.00000000  1.0
  Co  Co7  1  0.28274648  0.66057434  0.00000000  1.0
  Co  Co8  1  0.00000000  0.99376836  0.50000000  1.0

Get direct link