Hf6Zr3NiMo4

高熵材料 HEA

MP-ID: mp-3295617 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Hf6Zr3NiMo4

MP-ID

mp-3295617

Elements

Sites

Density

10.7522

g/cm³

Volume

551.98

Å³

Cell a

8.3718

Cell b

8.7255

Cell c

8.7255

α Angle

120.00

β Angle

90.00

γ Angle

90.00

Space Group

P6_3/mmc

Point Group

6/mmm

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
11.71	7.5565	3.3	(0,1,-1,-1)
11.71	7.5564	6.6	(0,1,-1,0)
15.80	5.6094	6.1	(1,1,-2,-1)
15.80	5.6094	12.2	(1,1,-2,0)
20.36	4.3627	3.1	(0,2,-2,-1)
20.36	4.3627	1.5	(0,1,-1,1)
21.23	4.1859	8.6	(2,0,-2,0)
23.55	3.7783	7.6	(0,2,-2,-2)
23.55	3.7782	15.2	(0,2,-2,0)
25.87	3.4437	1.7	(1,2,-3,0)
29.57	3.0205	2.5	(2,2,-4,-1)
29.58	3.0204	1.2	(2,1,-3,1)
31.32	2.8561	26.4	(0,3,-3,-2)
31.32	2.8561	26.4	(0,3,-3,-1)
31.32	2.8560	26.4	(0,2,-2,1)
31.91	2.8047	15.8	(2,2,-4,-2)
31.91	2.8047	15.8	(2,2,-4,0)
31.91	2.8047	15.8	(2,0,-2,2)
33.14	2.7031	1.2	(1,3,-4,-2)
33.14	2.7031	1.2	(1,3,-4,-1)
33.14	2.7031	1.2	(1,2,-3,1)
34.25	2.6178	23.3	(3,1,-4,-1)
34.25	2.6178	46.6	(3,1,-4,0)
35.64	2.5189	15.0	(0,3,-3,-3)

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Energy Properties

Formation Energy/atom

-0.17503

eV/atom

Energy/atom

-32.70556

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-32.7056

eV/atom

Volume/atom

19.71

Å³

c/a Ratio

1.0423

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.4098

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000740

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Hf · 0.429

Element Family

5d-TM

Solute Fraction

0.571

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.3065

J/mol·K

Ω Parameter

1.6118

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.780%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3881

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-15.864

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8942

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnen

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295617

Reference Citation

The crystal structure and related material properties of Hf6Zr3NiMo4 were obtained from the Materials Project database (MP-ID: mp-3295617, 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_Hf6Zr3NiMo4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.37179520
_cell_length_b   8.72548767
_cell_length_c   8.72548720
_cell_angle_alpha   120.00121816
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf6Zr3NiMo4
_chemical_formula_sum   'Hf12 Zr6 Ni2 Mo8'
_cell_volume   551.97993515
_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
  Hf  Hf0  1  0.55882692  0.80029339  0.60059433  1.0
  Hf  Hf1  1  0.55882341  0.80030946  0.19969054  1.0
  Hf  Hf2  1  0.55882692  0.39940567  0.19970661  1.0
  Hf  Hf3  1  0.44117308  0.19970661  0.39940567  1.0
  Hf  Hf4  1  0.44117659  0.19969054  0.80030946  1.0
  Hf  Hf5  1  0.44117308  0.60059433  0.80029339  1.0
  Hf  Hf6  1  0.05882692  0.19970661  0.39940567  1.0
  Hf  Hf7  1  0.05882341  0.19969054  0.80030946  1.0
  Hf  Hf8  1  0.05882692  0.60059433  0.80029339  1.0
  Hf  Hf9  1  0.94117308  0.80029339  0.60059433  1.0
  Hf  Hf10  1  0.94117659  0.80030946  0.19969054  1.0
  Hf  Hf11  1  0.94117308  0.39940567  0.19970661  1.0
  Zr  Zr12  1  0.75000000  0.45825814  0.91652017  1.0
  Zr  Zr13  1  0.75000000  0.45827537  0.54172463  1.0
  Zr  Zr14  1  0.75000000  0.08347983  0.54174186  1.0
  Zr  Zr15  1  0.25000000  0.54174186  0.08347983  1.0
  Zr  Zr16  1  0.25000000  0.54172463  0.45827537  1.0
  Zr  Zr17  1  0.25000000  0.91652017  0.45825814  1.0
  Ni  Ni18  1  0.75000000  0.66667734  0.33332266  1.0
  Ni  Ni19  1  0.25000000  0.33332266  0.66667734  1.0
  Mo  Mo20  1  0.75000000  0.11098305  0.22193285  1.0
  Mo  Mo21  1  0.75000000  0.11097483  0.88902517  1.0
  Mo  Mo22  1  0.75000000  0.77806715  0.88901695  1.0
  Mo  Mo23  1  0.25000000  0.88901695  0.77806715  1.0
  Mo  Mo24  1  0.25000000  0.88902517  0.11097483  1.0
  Mo  Mo25  1  0.25000000  0.22193285  0.11098305  1.0
  Mo  Mo26  1  0.50000000  0.00000000  0.00000000  1.0
  Mo  Mo27  1  0.00000000  0.00000000  0.00000000  1.0

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