Zr9Re3NiMo

高熵材料 HEA

MP-ID: mp-3295082 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Zr9Re3NiMo

MP-ID

mp-3295082

Elements

Sites

Density

9.1487

g/cm³

Volume

556.96

Å³

Cell a

8.7182

Cell b

8.7182

Cell c

8.4613

α Angle

90.00

β Angle

90.00

γ Angle

120.00

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
11.72	7.5502	71.6	(1,0,-1,0)
21.00	4.2307	14.2	(0,0,0,2)
23.57	3.7751	1.1	(2,0,-2,0)
24.11	3.6907	5.2	(1,0,-1,2)
25.84	3.4475	12.9	(2,0,-2,1)
31.35	2.8537	2.0	(3,-1,-2,0)
31.77	2.8167	6.0	(2,0,-2,2)
33.93	2.6421	17.1	(1,0,-1,3)
35.68	2.5167	6.3	(3,-3,0,0)
35.68	2.5167	12.5	(3,0,-3,0)
37.28	2.4123	100.0	(3,0,-3,1)
38.04	2.3658	69.5	(3,-1,-2,2)
38.04	2.3658	34.7	(2,1,-3,2)
39.90	2.2595	55.9	(2,0,-2,3)
41.43	2.1796	10.6	(4,-2,-2,0)
41.43	2.1796	5.3	(2,2,-4,0)
41.76	2.1630	7.1	(3,0,-3,2)
42.75	2.1153	18.2	(0,0,0,4)
44.48	2.0369	7.0	(1,0,-1,4)
44.58	2.0327	18.5	(4,-1,-3,1)
46.89	1.9375	3.1	(4,-2,-2,2)
47.79	1.9031	1.0	(2,-1,-1,4)
48.48	1.8778	9.1	(3,0,-3,3)
48.51	1.8767	1.2	(4,-1,-3,2)

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Energy Properties

Formation Energy/atom

-0.28685

eV/atom

Energy/atom

-28.86068

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.8607

eV/atom

Volume/atom

19.89

Å³

c/a Ratio

0.9705

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0073

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

Zr · 0.643

Element Family

4d-TM

Solute Fraction

0.357

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9911

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.2403

J/mol·K

Ω Parameter

1.2328

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.283%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3053

smaller = more stable mixing

VEC

5.214

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-16.306

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7150

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmjy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295082

Reference Citation

The crystal structure and related material properties of Zr9Re3NiMo were obtained from the Materials Project database (MP-ID: mp-3295082, 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_Zr9Re3NiMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.71820401
_cell_length_b   8.71820406
_cell_length_c   8.46130758
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000358
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr9Re3NiMo
_chemical_formula_sum   'Zr18 Re6 Ni2 Mo2'
_cell_volume   556.95762771
_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
  Zr  Zr0  1  0.19848525  0.80151475  0.44233100  1.0
  Zr  Zr1  1  0.19848525  0.39696949  0.44233100  1.0
  Zr  Zr2  1  0.60303051  0.80151475  0.44233100  1.0
  Zr  Zr3  1  0.80151475  0.19848525  0.55766900  1.0
  Zr  Zr4  1  0.80151475  0.60303051  0.55766900  1.0
  Zr  Zr5  1  0.39696949  0.19848525  0.55766900  1.0
  Zr  Zr6  1  0.80151475  0.19848525  0.94233100  1.0
  Zr  Zr7  1  0.80151475  0.60303051  0.94233100  1.0
  Zr  Zr8  1  0.39696949  0.19848525  0.94233100  1.0
  Zr  Zr9  1  0.19848525  0.80151475  0.05766900  1.0
  Zr  Zr10  1  0.19848525  0.39696949  0.05766900  1.0
  Zr  Zr11  1  0.60303051  0.80151475  0.05766900  1.0
  Zr  Zr12  1  0.54200285  0.45799715  0.25000000  1.0
  Zr  Zr13  1  0.54200285  0.08400770  0.25000000  1.0
  Zr  Zr14  1  0.91599230  0.45799715  0.25000000  1.0
  Zr  Zr15  1  0.45799715  0.54200285  0.75000000  1.0
  Zr  Zr16  1  0.45799715  0.91599230  0.75000000  1.0
  Zr  Zr17  1  0.08400770  0.54200285  0.75000000  1.0
  Re  Re18  1  0.89089563  0.10910437  0.25000000  1.0
  Re  Re19  1  0.89089563  0.78179025  0.25000000  1.0
  Re  Re20  1  0.21820975  0.10910437  0.25000000  1.0
  Re  Re21  1  0.10910437  0.89089563  0.75000000  1.0
  Re  Re22  1  0.10910437  0.21820975  0.75000000  1.0
  Re  Re23  1  0.78179025  0.89089563  0.75000000  1.0
  Ni  Ni24  1  0.33333300  0.66666700  0.25000000  1.0
  Ni  Ni25  1  0.66666700  0.33333300  0.75000000  1.0
  Mo  Mo26  1  0.00000000  0.00000000  0.50000000  1.0
  Mo  Mo27  1  0.00000000  0.00000000  0.00000000  1.0

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