Lu5Hf3(P3Ir4)4

高熵材料 HEA

MP-ID: mp-3293130 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

Lu5Hf3(P3Ir4)4

MP-ID

mp-3293130

Elements

Sites

Density

14.5639

g/cm³

Volume

553.84

Å³

Cell a

12.7897

Cell b

12.7897

Cell c

3.9096

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
13.85	6.3948	2.8	(2,-1,-1,0)
21.22	4.1864	1.5	(3,-1,-2,0)
26.73	3.3356	2.3	(2,-1,-1,1)
27.90	3.1974	20.8	(4,-2,-2,0)
31.30	2.8574	11.5	(3,-1,-2,1)
33.38	2.6843	1.5	(3,0,-3,1)
35.32	2.5411	2.4	(5,-2,-3,0)
35.32	2.5411	1.2	(3,-5,2,0)
36.30	2.4751	100.0	(4,-2,-2,1)
37.20	2.4170	6.4	(5,-1,-4,0)
37.22	2.4155	13.2	(4,-1,-3,1)
37.22	2.4155	2.6	(1,-4,3,1)
40.73	2.2152	2.5	(5,0,-5,0)
40.73	2.2152	1.3	(0,5,-5,0)
42.40	2.1316	3.2	(6,-3,-3,0)
43.22	2.0932	2.9	(6,-2,-4,0)
44.05	2.0559	5.3	(5,-1,-4,1)
45.60	1.9893	7.2	(6,-1,-5,0)
45.60	1.9893	1.4	(1,-6,5,0)
46.45	1.9548	18.9	(0,0,0,2)
47.16	1.9274	2.7	(5,0,-5,1)
47.16	1.9274	5.4	(5,-5,0,1)
48.65	1.8715	1.8	(6,-3,-3,1)
49.37	1.8460	16.2	(6,0,-6,0)

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Energy Properties

Formation Energy/atom

-1.11716

eV/atom

Energy/atom

-36.44016

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-36.4402

eV/atom

Volume/atom

15.38

Å³

c/a Ratio

0.3057

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0587

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000110

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ir · 0.444

Element Family

5d-TM

Solute Fraction

0.556

Interstitial Fraction

0.333

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2079

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0422

J/mol·K

Ω Parameter

6.1436

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.250%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3803

smaller = more stable mixing

VEC

6.278

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.941

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8713

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjmw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293130

Reference Citation

The crystal structure and related material properties of Lu5Hf3(P3Ir4)4 were obtained from the Materials Project database (MP-ID: mp-3293130, 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_Lu5Hf3(P3Ir4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.78965385
_cell_length_b   12.78965304
_cell_length_c   3.90961524
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999955
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu5Hf3(P3Ir4)4
_chemical_formula_sum   'Lu5 Hf3 P12 Ir16'
_cell_volume   553.83730568
_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  0.33333300  0.66666700  0.00000000  1.0
  Lu  Lu1  1  0.66666700  0.33333300  0.00000000  1.0
  Lu  Lu2  1  0.81765000  1.00000000  0.50000000  1.0
  Lu  Lu3  1  0.00000000  0.81765000  0.50000000  1.0
  Lu  Lu4  1  0.18235000  0.18235000  0.50000000  1.0
  Hf  Hf5  1  0.44971893  0.00000000  0.00000000  1.0
  Hf  Hf6  1  1.00000000  0.44971893  0.00000000  1.0
  Hf  Hf7  1  0.55028107  0.55028107  0.00000000  1.0
  P  P8  1  0.17404420  0.00000000  0.00000000  1.0
  P  P9  1  1.00000000  0.17404420  0.00000000  1.0
  P  P10  1  0.82595580  0.82595580  0.00000000  1.0
  P  P11  1  0.17095700  0.48275244  0.50000000  1.0
  P  P12  1  0.51724756  0.68820256  0.50000000  1.0
  P  P13  1  0.31179744  0.82904300  0.50000000  1.0
  P  P14  1  0.68820256  0.51724756  0.50000000  1.0
  P  P15  1  0.82904300  0.31179744  0.50000000  1.0
  P  P16  1  0.48275244  0.17095700  0.50000000  1.0
  P  P17  1  0.65316870  1.00000000  0.00000000  1.0
  P  P18  1  0.00000000  0.65316870  0.00000000  1.0
  P  P19  1  0.34683130  0.34683130  0.00000000  1.0
  Ir  Ir20  1  0.35966407  0.49647103  0.50000000  1.0
  Ir  Ir21  1  0.50352897  0.86319304  0.50000000  1.0
  Ir  Ir22  1  0.13680696  0.64033593  0.50000000  1.0
  Ir  Ir23  1  0.86319304  0.50352897  0.50000000  1.0
  Ir  Ir24  1  0.64033593  0.13680696  0.50000000  1.0
  Ir  Ir25  1  0.49647103  0.35966407  0.50000000  1.0
  Ir  Ir26  1  0.17793204  0.36963149  0.00000000  1.0
  Ir  Ir27  1  0.63036851  0.80830155  0.00000000  1.0
  Ir  Ir28  1  0.19169845  0.82206796  0.00000000  1.0
  Ir  Ir29  1  0.80830155  0.63036851  0.00000000  1.0
  Ir  Ir30  1  0.82206796  0.19169845  0.00000000  1.0
  Ir  Ir31  1  0.36963149  0.17793204  0.00000000  1.0
  Ir  Ir32  1  0.28043407  1.00000000  0.50000000  1.0
  Ir  Ir33  1  0.00000000  0.28043407  0.50000000  1.0
  Ir  Ir34  1  0.71956593  0.71956593  0.50000000  1.0
  Ir  Ir35  1  0.00000000  0.00000000  0.00000000  1.0

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