LuHf(GaNi)2

高熵材料 HEA

MP-ID: mp-3294115 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

LuHf(GaNi)2

MP-ID

mp-3294115

Elements

Sites

Density

10.6509

g/cm³

Volume

285.44

Å³

Cell a

6.9107

Cell b

6.9107

Cell c

6.9015

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

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
12.83	6.9015	2.8	(0,0,0,1)
14.80	5.9849	3.6	(1,0,-1,0)
14.80	5.9849	3.6	(0,1,-1,0)
14.80	5.9847	3.6	(1,-1,0,0)
25.78	3.4554	21.4	(1,1,-2,0)
25.78	3.4553	21.4	(2,-1,-1,0)
25.78	3.4553	21.4	(1,-2,1,0)
25.82	3.4507	24.6	(0,0,0,2)
29.86	2.9925	15.7	(2,0,-2,0)
29.86	2.9925	15.7	(0,2,-2,0)
29.86	2.9924	15.7	(2,-2,0,0)
29.89	2.9894	1.6	(1,0,-1,2)
29.89	2.9894	1.6	(0,1,-1,2)
29.89	2.9894	1.6	(1,-1,0,2)
36.81	2.4417	100.0	(1,1,-2,2)
36.81	2.4417	100.0	(2,-1,-1,2)
36.81	2.4417	100.0	(1,-2,1,2)
39.16	2.3005	1.1	(0,0,0,3)
39.85	2.2621	20.0	(2,1,-3,0)
39.85	2.2621	20.1	(1,2,-3,0)
39.85	2.2621	20.1	(3,-1,-2,0)
39.85	2.2621	20.0	(1,-3,2,0)
39.85	2.2620	20.0	(3,-2,-1,0)
39.85	2.2620	20.1	(2,-3,1,0)

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Energy Properties

Formation Energy/atom

-0.69209

eV/atom

Energy/atom

-22.37213

eV/atom

Energy above Hull

0.0012

eV/atom

Uncorrected Energy

-22.3721

eV/atom

Volume/atom

15.86

Å³

c/a Ratio

0.9987

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0011

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

Ga · 0.333

Element Family

PostTransition-Noble

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

0.7288

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.250%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2743

smaller = more stable mixing

VEC

5.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-21.469

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9591

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkyt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294115

Reference Citation

The crystal structure and related material properties of LuHf(GaNi)2 were obtained from the Materials Project database (MP-ID: mp-3294115, 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_LuHf(GaNi)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.91066688
_cell_length_b   6.91065412
_cell_length_c   6.90144939
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99781314
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LuHf(GaNi)2
_chemical_formula_sum   'Lu3 Hf3 Ga6 Ni6'
_cell_volume   285.44314971
_cell_formula_units_Z   3
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  0.99993927  0.40827725  0.75000000  1.0
  Lu  Lu1  1  0.40835012  0.00006336  0.75000000  1.0
  Lu  Lu2  1  0.59172042  0.59165760  0.75000000  1.0
  Hf  Hf3  1  0.59672286  0.59666631  0.25000000  1.0
  Hf  Hf4  1  0.40333009  0.00004917  0.25000000  1.0
  Hf  Hf5  1  0.99994550  0.40328541  0.25000000  1.0
  Ga  Ga6  1  0.25896177  0.25897505  0.49258498  1.0
  Ga  Ga7  1  0.74102090  0.99999310  0.49257312  1.0
  Ga  Ga8  1  0.00001708  0.74103929  0.49258981  1.0
  Ga  Ga9  1  0.74102090  0.99999310  0.00742688  1.0
  Ga  Ga10  1  0.25896177  0.25897505  0.00741502  1.0
  Ga  Ga11  1  0.00001708  0.74103929  0.00741019  1.0
  Ni  Ni12  1  0.33333821  0.66666895  0.47310913  1.0
  Ni  Ni13  1  0.99999517  0.99999818  0.75000000  1.0
  Ni  Ni14  1  0.00000317  0.99999329  0.25000000  1.0
  Ni  Ni15  1  0.33333821  0.66666895  0.02689087  1.0
  Ni  Ni16  1  0.66665874  0.33332832  0.47314939  1.0
  Ni  Ni17  1  0.66665874  0.33332832  0.02685061  1.0

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