Lu2Al9NiOs2

High-Entropy Materials HEA

MP-ID: mp-3292710 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Lu2Al9NiOs2

MP-ID

mp-3292710

Elements

Sites

Density

7.6313

g/cm³

Volume

449.09

Å³

Cell a

7.4808

Cell b

7.4808

Cell c

9.3529

α Angle

90.00

β Angle

90.00

γ Angle

120.91

Space Group

Cmcm

Point Group

mmm

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
13.61	6.5079	53.8	(1,-1,0,0)
13.80	6.4185	3.1	(1,0,-1,0)
16.75	5.2922	19.2	(1,0,-1,1)
18.98	4.6765	5.1	(0,0,0,2)
23.54	3.7797	21.9	(1,0,-1,2)
23.79	3.7399	21.2	(2,-1,-1,0)
24.12	3.6890	7.3	(1,1,-2,0)
25.65	3.4726	22.0	(2,-1,-1,1)
25.65	3.4726	22.0	(1,-2,1,1)
25.96	3.4317	16.9	(1,1,-2,1)
27.41	3.2540	7.9	(2,-2,0,0)
29.42	3.0355	11.7	(2,0,-2,1)
30.61	2.9208	100.0	(2,-1,-1,2)
30.87	2.8963	59.6	(1,1,-2,2)
31.91	2.8043	5.7	(1,0,-1,3)
33.55	2.6710	1.8	(2,-2,0,2)
33.88	2.6461	24.4	(2,0,-2,2)
37.21	2.4166	5.6	(2,1,-3,0)
37.21	2.4166	5.6	(1,2,-3,0)
37.56	2.3947	47.0	(2,-1,-1,3)
37.78	2.3812	20.7	(1,1,-2,3)
37.89	2.3744	3.9	(3,-2,-1,1)
37.89	2.3744	3.9	(2,-3,1,1)
38.11	2.3612	6.5	(3,-1,-2,1)

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Energy Properties

Formation Energy/atom

-0.65353

eV/atom

Energy/atom

-18.84645

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.8465

eV/atom

Volume/atom

16.04

Å³

c/a Ratio

1.2503

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0043

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

1.0285

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.5511

J/mol·K

Ω Parameter

1.8356

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.169%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2635

smaller = more stable mixing

VEC

4.071

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.852

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7419

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfiws

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292710

Reference Citation

The crystal structure and related material properties of Lu2Al9NiOs2 were obtained from the Materials Project database (MP-ID: mp-3292710, 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_Lu2Al9NiOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.48075865
_cell_length_b   7.48075832
_cell_length_c   9.35294108
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.90666447
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu2Al9NiOs2
_chemical_formula_sum   'Lu4 Al18 Ni2 Os4'
_cell_volume   449.08584831
_cell_formula_units_Z   2
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  0.99458850  0.65458039  0.25000000  1.0
  Lu  Lu1  1  0.00541150  0.34541961  0.75000000  1.0
  Lu  Lu2  1  0.65458039  0.99458850  0.25000000  1.0
  Lu  Lu3  1  0.34541961  0.00541150  0.75000000  1.0
  Al  Al4  1  0.11036117  0.11036117  0.25000000  1.0
  Al  Al5  1  0.88963883  0.88963883  0.75000000  1.0
  Al  Al6  1  0.99972795  0.32649273  0.07210588  1.0
  Al  Al7  1  0.00027205  0.67350727  0.92789412  1.0
  Al  Al8  1  0.00027205  0.67350727  0.57210588  1.0
  Al  Al9  1  0.32649273  0.99972795  0.42789412  1.0
  Al  Al10  1  0.99972795  0.32649273  0.42789412  1.0
  Al  Al11  1  0.67350727  0.00027205  0.57210588  1.0
  Al  Al12  1  0.67350727  0.00027205  0.92789412  1.0
  Al  Al13  1  0.32649273  0.99972795  0.07210588  1.0
  Al  Al14  1  0.33226569  0.33226569  0.54829846  1.0
  Al  Al15  1  0.66773431  0.66773431  0.45170154  1.0
  Al  Al16  1  0.66773431  0.66773431  0.04829846  1.0
  Al  Al17  1  0.33226569  0.33226569  0.95170154  1.0
  Al  Al18  1  0.33348353  0.54121725  0.25000000  1.0
  Al  Al19  1  0.66651647  0.45878275  0.75000000  1.0
  Al  Al20  1  0.54121725  0.33348353  0.25000000  1.0
  Al  Al21  1  0.45878275  0.66651647  0.75000000  1.0
  Ni  Ni22  1  0.00000000  0.00000000  0.00000000  1.0
  Ni  Ni23  1  0.00000000  0.00000000  0.50000000  1.0
  Os  Os24  1  0.67297966  0.32702034  0.00000000  1.0
  Os  Os25  1  0.32702034  0.67297966  0.00000000  1.0
  Os  Os26  1  0.32702034  0.67297966  0.50000000  1.0
  Os  Os27  1  0.67297966  0.32702034  0.50000000  1.0

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