Lu3Hf(Al3Co)6

High-Entropy Materials HEA

MP-ID: mp-3292786 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Lu3Hf(Al3Co)6

MP-ID

mp-3292786

Elements

Sites

Density

6.1549

g/cm³

Volume

416.19

Å³

Cell a

7.2593

Cell b

7.2533

Cell c

9.0627

α Angle

90.00

β Angle

90.00

γ Angle

119.29

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Stability

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
13.99	6.3314	18.3	(1,0,-1,0)
14.00	6.3262	16.6	(0,1,-1,0)
14.14	6.2615	41.6	(1,-1,0,0)
17.08	5.1902	56.1	(1,0,-1,1)
17.09	5.1874	59.8	(0,1,-1,1)
19.59	4.5314	22.1	(0,0,0,2)
24.15	3.6849	10.1	(1,0,-1,2)
24.16	3.6838	10.0	(0,1,-1,2)
24.25	3.6709	22.4	(1,-1,0,2)
26.22	3.3994	92.0	(1,1,-2,1)
26.45	3.3692	93.3	(2,-1,-1,1)
26.47	3.3669	93.8	(1,-2,1,1)
28.19	3.1657	3.5	(2,0,-2,0)
28.21	3.1631	3.7	(0,2,-2,0)
28.51	3.1307	30.1	(2,-2,0,0)
29.90	2.9886	20.6	(2,0,-2,1)
29.92	2.9864	19.3	(0,2,-2,1)
31.38	2.8506	64.4	(1,1,-2,2)
31.58	2.8327	61.6	(2,-1,-1,2)
31.60	2.8314	60.9	(1,-2,1,2)
32.85	2.7265	16.0	(1,0,-1,3)
32.85	2.7261	16.5	(0,1,-1,3)
34.56	2.5951	7.2	(2,0,-2,2)
34.58	2.5937	6.8	(0,2,-2,2)

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Energy Properties

Formation Energy/atom

-0.54540

eV/atom

Energy/atom

-13.40162

eV/atom

Energy above Hull

0.0005

eV/atom

Uncorrected Energy

-13.4016

eV/atom

Volume/atom

14.86

Å³

c/a Ratio

1.2484

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0040

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 · 0.643

Element Family

PostTransition-Noble

Solute Fraction

0.357

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9725

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0850

J/mol·K

Ω Parameter

0.6754

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.586%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1770

smaller = more stable mixing

VEC

4.214

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-15.259

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7015

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfizq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292786

Reference Citation

The crystal structure and related material properties of Lu3Hf(Al3Co)6 were obtained from the Materials Project database (MP-ID: mp-3292786, 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_Lu3Hf(Al3Co)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.25928224
_cell_length_b   7.25333365
_cell_length_c   9.06274009
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.28727075
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu3Hf(Al3Co)6
_chemical_formula_sum   'Lu3 Hf1 Al18 Co6'
_cell_volume   416.19415638
_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  0.00759406  0.32633339  0.75000000  1.0
  Lu  Lu1  1  0.67259640  0.99193194  0.25000000  1.0
  Lu  Lu2  1  0.32738281  0.00869665  0.75000000  1.0
  Hf  Hf3  1  0.99389419  0.67317569  0.25000000  1.0
  Al  Al4  1  0.12159155  0.11879214  0.25000000  1.0
  Al  Al5  1  0.87544470  0.87489664  0.75000000  1.0
  Al  Al6  1  0.99597472  0.33705144  0.07463637  1.0
  Al  Al7  1  0.00351295  0.66502428  0.93000268  1.0
  Al  Al8  1  0.00351295  0.66502428  0.56999732  1.0
  Al  Al9  1  0.33323148  0.99454968  0.42529882  1.0
  Al  Al10  1  0.99597472  0.33705144  0.42536363  1.0
  Al  Al11  1  0.66444234  0.00247775  0.57153705  1.0
  Al  Al12  1  0.66444234  0.00247775  0.92846295  1.0
  Al  Al13  1  0.33323148  0.99454968  0.07470118  1.0
  Al  Al14  1  0.33196344  0.33216080  0.53869379  1.0
  Al  Al15  1  0.67105431  0.66906440  0.45307229  1.0
  Al  Al16  1  0.67105431  0.66906440  0.04692771  1.0
  Al  Al17  1  0.33196344  0.33216080  0.96130621  1.0
  Al  Al18  1  0.33502841  0.55681854  0.25000000  1.0
  Al  Al19  1  0.66066656  0.44488411  0.75000000  1.0
  Al  Al20  1  0.56177755  0.34403601  0.25000000  1.0
  Al  Al21  1  0.44324973  0.65996440  0.75000000  1.0
  Co  Co22  1  0.67277119  0.32905064  0.00152575  1.0
  Co  Co23  1  0.32790284  0.67207137  0.00198293  1.0
  Co  Co24  1  0.32790284  0.67207137  0.49801707  1.0
  Co  Co25  1  0.67277119  0.32905064  0.49847425  1.0
  Co  Co26  1  0.99953225  0.99878389  0.00164427  1.0
  Co  Co27  1  0.99953225  0.99878389  0.49835573  1.0

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