Lu2AlZnIr2

高熵材料 HEA

MP-ID: mp-3293688 · Space group: P2_1/m (#11)

Materials Project API

Basic Information

Formula

Lu2AlZnIr2

MP-ID

mp-3293688

Elements

Sites

Density

12.6688

g/cm³

Volume

216.73

Å³

Cell a

4.0579

Cell b

6.7523

Cell c

7.9100

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/m

Point Group

2/m

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
11.19	7.9100	2.3	(0,0,1)
17.27	5.1358	3.6	(0,1,-1)
17.27	5.1354	4.2	(0,1,1)
22.48	3.9550	8.9	(0,0,2)
26.11	3.4128	23.2	(0,1,-2)
26.11	3.4126	21.1	(0,1,2)
26.40	3.3761	1.8	(0,2,0)
28.02	3.1840	27.5	(1,1,-1)
28.03	3.1839	29.1	(1,1,1)
28.75	3.1052	4.8	(0,2,-1)
28.75	3.1050	3.5	(0,2,1)
34.33	2.6119	48.1	(1,1,-2)
34.34	2.6118	24.5	(1,1,2)
34.56	2.5953	11.4	(1,2,0)
34.94	2.5679	10.8	(0,2,-2)
34.94	2.5677	4.2	(0,2,2)
36.43	2.4660	66.8	(1,2,-1)
36.44	2.4659	100.0	(1,2,1)
36.59	2.4561	9.2	(0,1,-3)
36.59	2.4560	22.7	(0,1,3)
40.81	2.2109	38.6	(1,0,3)
41.72	2.1649	6.8	(0,3,-1)
41.72	2.1648	5.2	(0,3,1)
43.05	2.1012	26.7	(1,1,-3)

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Energy Properties

Formation Energy/atom

-0.98362

eV/atom

Energy/atom

-33.73715

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-33.7372

eV/atom

Volume/atom

18.06

Å³

c/a Ratio

1.9493

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0007

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Lu · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3297

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0548

J/mol·K

Ω Parameter

3.5224

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.022%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3831

smaller = more stable mixing

VEC

6.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.730

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9591

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkii

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293688

Reference Citation

The crystal structure and related material properties of Lu2AlZnIr2 were obtained from the Materials Project database (MP-ID: mp-3293688, 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_Lu2AlZnIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.05785719
_cell_length_b   6.75226570
_cell_length_c   7.91002569
_cell_angle_alpha   90.00488538
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu2AlZnIr2
_chemical_formula_sum   'Lu4 Al2 Zn2 Ir4'
_cell_volume   216.73256697
_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  0.25000000  0.53314660  0.17564304  1.0
  Lu  Lu1  1  0.75000000  0.46685340  0.82435696  1.0
  Lu  Lu2  1  0.75000000  0.96446110  0.68214325  1.0
  Lu  Lu3  1  0.25000000  0.03553890  0.31785675  1.0
  Al  Al4  1  0.25000000  0.63847731  0.55959632  1.0
  Al  Al5  1  0.75000000  0.36152269  0.44040368  1.0
  Zn  Zn6  1  0.75000000  0.86013744  0.06320603  1.0
  Zn  Zn7  1  0.25000000  0.13986256  0.93679397  1.0
  Ir  Ir8  1  0.25000000  0.75688907  0.86882654  1.0
  Ir  Ir9  1  0.75000000  0.24311093  0.13117346  1.0
  Ir  Ir10  1  0.75000000  0.73537518  0.38416673  1.0
  Ir  Ir11  1  0.25000000  0.26462482  0.61583327  1.0

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