Lu4Al3(CoO4)5

High-Entropy Materials HEA

MP-ID: mp-3292933 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Lu4Al3(CoO4)5

MP-ID

mp-3292933

Elements

Sites

Density

7.2972

g/cm³

Volume

317.55

Å³

Cell a

5.5329

Cell b

6.9659

Cell c

8.2392

α Angle

89.95

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

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
16.02	5.5329	100.0	(1,0,0)
21.57	4.1196	2.4	(0,0,2)
23.19	3.8356	4.0	(1,1,1)
23.20	3.8338	9.3	(1,1,-1)
25.10	3.5474	12.2	(0,1,2)
25.12	3.5445	11.2	(0,1,-2)
25.58	3.4829	8.1	(0,2,0)
26.98	3.3043	26.7	(1,0,2)
27.80	3.2091	16.9	(0,2,1)
27.82	3.2070	15.5	(0,2,-1)
29.92	2.9863	42.8	(1,1,2)
29.94	2.9846	45.8	(1,1,-2)
30.32	2.9476	3.2	(1,2,0)
32.25	2.7760	70.7	(1,2,1)
32.26	2.7746	62.0	(1,2,-1)
32.36	2.7665	17.9	(2,0,0)
33.68	2.6610	6.2	(0,2,2)
33.71	2.6585	3.6	(0,2,-2)
35.11	2.5558	25.1	(0,1,3)
35.13	2.5542	27.6	(0,1,-3)
36.61	2.4546	18.4	(2,1,1)
36.62	2.4541	17.5	(2,1,-1)
38.81	2.3202	10.6	(1,1,3)
38.83	2.3190	10.9	(1,1,-3)

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Energy Properties

Formation Energy/atom

-2.58477

eV/atom

Energy/atom

-13.77657

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.7766

eV/atom

Volume/atom

9.92

Å³

c/a Ratio

1.4891

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.9957

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.012580

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.625

Element Family

Metalloid-Nonmetal

Solute Fraction

0.375

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0656

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8598

J/mol·K

Ω Parameter

5.0825

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

47.405%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9008

smaller = more stable mixing

VEC

4.438

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.113

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7687

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjfh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292933

Reference Citation

The crystal structure and related material properties of Lu4Al3(CoO4)5 were obtained from the Materials Project database (MP-ID: mp-3292933, 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_Lu4Al3(CoO4)5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.53290266
_cell_length_b   6.96585016
_cell_length_c   8.23923530
_cell_angle_alpha   89.94685621
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu4Al3(CoO4)5
_chemical_formula_sum   'Lu4 Al3 Co5 O20'
_cell_volume   317.55128683
_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  0.00000000  0.13785862  0.17343802  1.0
  Lu  Lu1  1  0.00000000  0.86159814  0.82953125  1.0
  Lu  Lu2  1  0.00000000  0.63442722  0.32875556  1.0
  Lu  Lu3  1  0.00000000  0.37432095  0.66897003  1.0
  Al  Al4  1  0.50000000  0.39394922  0.35568574  1.0
  Al  Al5  1  0.50000000  0.60662458  0.64280209  1.0
  Al  Al6  1  0.50000000  0.89163351  0.14667899  1.0
  Co  Co7  1  0.25304574  0.00092232  0.50073760  1.0
  Co  Co8  1  0.74787787  0.49969980  0.99976919  1.0
  Co  Co9  1  0.74695426  0.00092232  0.50073760  1.0
  Co  Co10  1  0.25212213  0.49969980  0.99976919  1.0
  Co  Co11  1  0.50000000  0.10061722  0.85447500  1.0
  O  O12  1  0.27643598  0.99825508  0.00051800  1.0
  O  O13  1  0.72417601  0.50100166  0.49943858  1.0
  O  O14  1  0.72356402  0.99825508  0.00051800  1.0
  O  O15  1  0.27582399  0.50100166  0.49943858  1.0
  O  O16  1  0.00000000  0.16536468  0.44533428  1.0
  O  O17  1  0.00000000  0.83656581  0.55660453  1.0
  O  O18  1  0.00000000  0.66668051  0.05712950  1.0
  O  O19  1  0.00000000  0.33756494  0.94361973  1.0
  O  O20  1  0.50000000  0.15494760  0.43492070  1.0
  O  O21  1  0.50000000  0.84653423  0.56598858  1.0
  O  O22  1  0.50000000  0.65279092  0.06650164  1.0
  O  O23  1  0.50000000  0.34277410  0.93165434  1.0
  O  O24  1  0.24700126  0.39149570  0.21032854  1.0
  O  O25  1  0.24760831  0.60639848  0.78916870  1.0
  O  O26  1  0.75403100  0.89452099  0.28883172  1.0
  O  O27  1  0.75743362  0.10558035  0.71016169  1.0
  O  O28  1  0.75239169  0.60639848  0.78916870  1.0
  O  O29  1  0.75299874  0.39149570  0.21032854  1.0
  O  O30  1  0.24256638  0.10558035  0.71016169  1.0
  O  O31  1  0.24596900  0.89452099  0.28883172  1.0

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