Zr3Nb17(Al4Cu)2

高熵材料 HEA

MP-ID: mp-3293026 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Zr3Nb17(Al4Cu)2

MP-ID

mp-3293026

Elements

Sites

Density

6.9998

g/cm³

Volume

520.95

Å³

Cell a

9.9792

Cell b

9.9792

Cell c

5.2313

α Angle

90.00

β Angle

90.00

γ Angle

89.96

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

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
19.16	4.6333	17.7	(1,0,1)
19.89	4.4642	9.1	(2,1,0)
19.90	4.4614	9.4	(2,-1,0)
21.14	4.2030	4.6	(1,1,1)
21.14	4.2018	5.3	(1,-1,1)
25.23	3.5296	8.6	(2,2,0)
25.25	3.5268	7.9	(2,-2,0)
26.24	3.3958	10.8	(2,1,1)
26.25	3.3946	11.1	(2,-1,1)
28.27	3.1564	3.1	(3,1,0)
28.29	3.1550	3.9	(3,-1,0)
31.88	2.8070	10.3	(3,0,1)
32.33	2.7687	7.6	(3,2,0)
32.36	2.7667	7.1	(3,-2,0)
33.15	2.7026	17.5	(3,1,1)
33.16	2.7017	19.5	(3,-1,1)
34.28	2.6157	16.6	(0,0,2)
36.00	2.4948	3.4	(4,0,0)
36.64	2.4527	3.7	(1,1,2)
36.64	2.4525	3.8	(1,-1,2)
36.73	2.4471	1.4	(3,2,1)
36.75	2.4457	1.3	(3,-2,1)
37.14	2.4208	65.5	(4,1,0)
37.15	2.4199	64.5	(4,-1,0)

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Energy Properties

Formation Energy/atom

-0.32848

eV/atom

Energy/atom

-19.13778

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.1378

eV/atom

Volume/atom

17.37

Å³

c/a Ratio

0.5242

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0135

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Nb · 0.567

Element Family

4d-TM

Solute Fraction

0.433

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0851

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0217

J/mol·K

Ω Parameter

1.2781

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

4.522%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1153

smaller = more stable mixing

VEC

4.767

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-14.898

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7827

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjiw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293026

Reference Citation

The crystal structure and related material properties of Zr3Nb17(Al4Cu)2 were obtained from the Materials Project database (MP-ID: mp-3293026, 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_Zr3Nb17(Al4Cu)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.97918989
_cell_length_b   9.97918989
_cell_length_c   5.23129480
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   89.95501442
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3Nb17(Al4Cu)2
_chemical_formula_sum   'Zr3 Nb17 Al8 Cu2'
_cell_volume   520.95430937
_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
  Zr  Zr0  1  0.40151173  0.40151173  0.00000000  1.0
  Zr  Zr1  1  0.89753649  0.10217434  0.50000000  1.0
  Zr  Zr2  1  0.10217434  0.89753649  0.50000000  1.0
  Nb  Nb3  1  0.60465335  0.60465335  0.00000000  1.0
  Nb  Nb4  1  0.12710153  0.46752371  0.00000000  1.0
  Nb  Nb5  1  0.96573794  0.37396542  0.50000000  1.0
  Nb  Nb6  1  0.03136513  0.62704587  0.50000000  1.0
  Nb  Nb7  1  0.86900157  0.53394910  0.00000000  1.0
  Nb  Nb8  1  0.37396542  0.96573794  0.50000000  1.0
  Nb  Nb9  1  0.62704587  0.03136513  0.50000000  1.0
  Nb  Nb10  1  0.46752371  0.12710153  0.00000000  1.0
  Nb  Nb11  1  0.53394910  0.86900157  0.00000000  1.0
  Nb  Nb12  1  0.18495937  0.18495937  0.25201117  1.0
  Nb  Nb13  1  0.68387152  0.31694053  0.75340523  1.0
  Nb  Nb14  1  0.31694053  0.68387152  0.75340523  1.0
  Nb  Nb15  1  0.81424816  0.81424816  0.25222187  1.0
  Nb  Nb16  1  0.31694053  0.68387152  0.24659477  1.0
  Nb  Nb17  1  0.68387152  0.31694053  0.24659477  1.0
  Nb  Nb18  1  0.18495937  0.18495937  0.74798883  1.0
  Nb  Nb19  1  0.81424816  0.81424816  0.74777813  1.0
  Al  Al20  1  0.25783615  0.93704756  0.00000000  1.0
  Al  Al21  1  0.43749099  0.24322276  0.50000000  1.0
  Al  Al22  1  0.56319858  0.75336577  0.50000000  1.0
  Al  Al23  1  0.74265405  0.06258662  0.00000000  1.0
  Al  Al24  1  0.24322276  0.43749099  0.50000000  1.0
  Al  Al25  1  0.75336577  0.56319858  0.50000000  1.0
  Al  Al26  1  0.93704756  0.25783615  0.00000000  1.0
  Al  Al27  1  0.06258662  0.74265405  0.00000000  1.0
  Cu  Cu28  1  0.99992501  0.99992501  0.00000000  1.0
  Cu  Cu29  1  0.50106820  0.50106820  0.50000000  1.0

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