Zr4AlNi2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-645193 · Space group: Fd-3m (#227)

Materials Project API

Basic Information

Formula

Zr4AlNi2

MP-ID

mp-645193

Elements

Sites

Density

5.8446

g/cm³

Volume

578.76

Å³

Cell a

9.3542

Cell b

9.3542

Cell c

9.3542

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fd-3m

Point Group

m-3m

Crystal System

Cubic

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
11.59	7.6376	39.7	(1,1,1)
18.97	4.6771	6.4	(2,1,1)
23.29	3.8188	5.5	(2,2,2)
26.96	3.3072	12.1	(2,2,0)
29.43	3.0349	3.3	(3,2,2)
33.18	2.7003	24.4	(3,3,2)
35.25	2.5459	44.5	(3,3,3)
38.50	2.3385	100.0	(4,2,2)
40.34	2.2361	2.3	(4,3,2)
40.93	2.2048	10.4	(4,1,1)
43.25	2.0917	19.3	(4,3,1)
44.93	2.0174	7.5	(4,4,3)
45.48	1.9943	19.1	(4,4,2)
47.63	1.9094	3.9	(4,4,4)
51.71	1.7678	4.2	(5,4,3)
55.58	1.6536	6.9	(4,4,0)
56.98	1.6162	5.7	(5,5,3)
59.27	1.5590	10.7	(5,5,2)
60.62	1.5275	5.0	(5,5,5)
61.07	1.5174	3.6	(6,4,4)
62.83	1.4790	5.9	(6,4,2)
64.14	1.4521	5.0	(6,5,4)
64.57	1.4434	1.2	(6,5,3)
66.28	1.4102	1.9	(6,5,5)

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Energy Properties

Formation Energy/atom

0.12541

eV/atom

Energy/atom

-6.94555

eV/atom

Energy above Hull

0.5497

eV/atom

Uncorrected Energy

-6.9456

eV/atom

Volume/atom

20.67

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.4486

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000780

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zr · 0.571

Element Family

4d-TM

Solute Fraction

0.429

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

0.2931

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.733%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2549

smaller = more stable mixing

VEC

5.571

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-49.959

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaaceojg aaaczmcc aaadrnqy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-645193

Reference Citation

The crystal structure and related material properties of Zr4AlNi2 were obtained from the Materials Project database (MP-ID: mp-645193, 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_Zr4AlNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.35415439
_cell_length_b   9.35415439
_cell_length_c   9.35415439
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr4AlNi2
_chemical_formula_sum   'Zr16 Al4 Ni8'
_cell_volume   578.76012641
_cell_formula_units_Z   4
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  0.73172300  0.26827700  0.73172300  1.0
  Zr  Zr1  1  0.12500000  0.12500000  0.12500000  1.0
  Zr  Zr2  1  0.98172300  0.98172300  0.51827700  1.0
  Zr  Zr3  1  0.26827700  0.26827700  0.73172300  1.0
  Zr  Zr4  1  0.98172300  0.51827700  0.51827700  1.0
  Zr  Zr5  1  0.26827700  0.73172300  0.73172300  1.0
  Zr  Zr6  1  0.51827700  0.98172300  0.51827700  1.0
  Zr  Zr7  1  0.73172300  0.26827700  0.26827700  1.0
  Zr  Zr8  1  0.73172300  0.73172300  0.26827700  1.0
  Zr  Zr9  1  0.98172300  0.51827700  0.98172300  1.0
  Zr  Zr10  1  0.51827700  0.51827700  0.98172300  1.0
  Zr  Zr11  1  0.62500000  0.12500000  0.12500000  1.0
  Zr  Zr12  1  0.12500000  0.62500000  0.12500000  1.0
  Zr  Zr13  1  0.12500000  0.12500000  0.62500000  1.0
  Zr  Zr14  1  0.26827700  0.73172300  0.26827700  1.0
  Zr  Zr15  1  0.51827700  0.98172300  0.98172300  1.0
  Al  Al16  1  0.12500000  0.62500000  0.62500000  1.0
  Al  Al17  1  0.62500000  0.62500000  0.12500000  1.0
  Al  Al18  1  0.62500000  0.12500000  0.62500000  1.0
  Al  Al19  1  0.62500000  0.62500000  0.62500000  1.0
  Ni  Ni20  1  0.21688000  0.92770700  0.92770700  1.0
  Ni  Ni21  1  0.32229300  0.03312000  0.32229300  1.0
  Ni  Ni22  1  0.92770700  0.92770700  0.92770700  1.0
  Ni  Ni23  1  0.32229300  0.32229300  0.03312000  1.0
  Ni  Ni24  1  0.92770700  0.92770700  0.21688000  1.0
  Ni  Ni25  1  0.32229300  0.32229300  0.32229300  1.0
  Ni  Ni26  1  0.92770700  0.21688000  0.92770700  1.0
  Ni  Ni27  1  0.03312000  0.32229300  0.32229300  1.0

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