Lu4Hf3MgPt4

高熵材料 HEA

MP-ID: mp-3294002 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Lu4Hf3MgPt4

MP-ID

mp-3294002

Elements

Sites

Density

13.3059

g/cm³

Volume

254.58

Å³

Cell a

4.5601

Cell b

6.8649

Cell c

8.1422

α Angle

87.20

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
10.88	8.1325	11.2	(0,0,1)
12.91	6.8567	6.7	(0,1,0)
16.50	5.3728	1.5	(0,1,1)
17.32	5.1205	8.3	(0,1,-1)
19.47	4.5601	3.1	(1,0,0)
21.86	4.0662	3.2	(0,0,2)
22.35	3.9775	4.5	(1,0,1)
23.43	3.7971	4.2	(1,1,0)
24.91	3.5748	14.0	(0,1,2)
25.62	3.4767	9.7	(1,1,1)
25.99	3.4284	4.9	(0,2,0)
26.02	3.4250	5.8	(0,1,-2)
26.17	3.4054	13.9	(1,1,-1)
27.74	3.2158	1.4	(0,2,1)
29.43	3.0349	2.8	(1,0,2)
31.81	2.8134	61.9	(1,1,2)
32.68	2.7403	31.2	(1,2,0)
32.70	2.7386	60.0	(1,1,-2)
33.35	2.6864	24.9	(0,2,2)
34.12	2.6280	68.3	(1,2,1)
34.96	2.5667	100.0	(1,2,-1)
34.99	2.5641	14.6	(0,1,3)
35.05	2.5603	9.4	(0,2,-2)
36.22	2.4799	18.7	(0,1,-3)

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Energy Properties

Formation Energy/atom

-1.04681

eV/atom

Energy/atom

-42.53797

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-42.5380

eV/atom

Volume/atom

21.22

Å³

c/a Ratio

1.7855

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0016

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

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

1.2861

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6923

J/mol·K

Ω Parameter

0.8283

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.342%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4687

smaller = more stable mixing

VEC

5.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-26.146

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9277

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkuk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294002

Reference Citation

The crystal structure and related material properties of Lu4Hf3MgPt4 were obtained from the Materials Project database (MP-ID: mp-3294002, 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_Lu4Hf3MgPt4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.56009937
_cell_length_b   6.86487380
_cell_length_c   8.14215527
_cell_angle_alpha   87.20482242
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu4Hf3MgPt4
_chemical_formula_sum   'Lu4 Hf3 Mg1 Pt4'
_cell_volume   254.58290233
_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  0.25000000  0.51222083  0.16973739  1.0
  Lu  Lu1  1  0.75000000  0.47028324  0.83191491  1.0
  Lu  Lu2  1  0.75000000  0.98278576  0.67990293  1.0
  Lu  Lu3  1  0.25000000  0.02833328  0.31186623  1.0
  Hf  Hf4  1  0.25000000  0.64684108  0.57805046  1.0
  Hf  Hf5  1  0.75000000  0.36440626  0.42835639  1.0
  Hf  Hf6  1  0.75000000  0.85327274  0.06820764  1.0
  Mg  Mg7  1  0.25000000  0.14776978  0.92391322  1.0
  Pt  Pt8  1  0.25000000  0.75382301  0.89493813  1.0
  Pt  Pt9  1  0.75000000  0.23375205  0.12092650  1.0
  Pt  Pt10  1  0.75000000  0.74356440  0.40053911  1.0
  Pt  Pt11  1  0.25000000  0.26294757  0.59164909  1.0

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