Zr4Al7Ru

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3293599 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

Zr4Al7Ru

MP-ID

mp-3293599

Elements

Sites

Density

5.2177

g/cm³

Volume

208.40

Å³

Cell a

5.3078

Cell b

5.3078

Cell c

8.5416

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-3m1

Point Group

-3m

Crystal System

Trigonal

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
10.36	8.5416	15.5	(0,0,0,1)
19.31	4.5967	1.6	(1,0,-1,0)
20.80	4.2708	24.1	(0,0,0,2)
21.96	4.0478	9.9	(1,0,-1,1)
21.96	4.0478	19.8	(1,-1,0,1)
33.77	2.6539	82.7	(2,-1,-1,0)
35.42	2.5344	3.5	(2,-1,-1,1)
37.14	2.4205	80.3	(1,0,-1,3)
39.20	2.2984	3.4	(2,0,-2,0)
39.20	2.2984	1.7	(0,2,-2,0)
40.00	2.2541	100.0	(2,-1,-1,2)
40.65	2.2194	24.5	(2,0,-2,1)
40.65	2.2194	12.2	(0,2,-2,1)
42.33	2.1354	5.5	(0,0,0,4)
44.78	2.0239	1.7	(2,-2,0,2)
46.92	1.9366	8.1	(1,0,-1,4)
51.07	1.7884	6.0	(2,0,-2,3)
51.07	1.7884	3.0	(0,2,-2,3)
53.85	1.7025	2.8	(3,-1,-2,1)
53.85	1.7025	2.8	(2,-3,1,1)
57.56	1.6013	12.0	(1,0,-1,5)
60.41	1.5322	4.9	(3,0,-3,0)
60.41	1.5322	9.8	(3,-3,0,0)
62.64	1.4831	16.1	(3,-1,-2,3)

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Energy Properties

Formation Energy/atom

-0.66486

eV/atom

Energy/atom

-14.29389

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.2939

eV/atom

Volume/atom

17.37

Å³

c/a Ratio

1.6092

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9826

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.009510

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 0.583

Element Family

PostTransition-Noble

Solute Fraction

0.417

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8877

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.3803

J/mol·K

Ω Parameter

0.2615

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.005%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2306

smaller = more stable mixing

VEC

3.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-41.516

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8080

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.754

Family

Al-based Alloy

Matrix Element

Al · 0.583

Related Tasks

Related computation task IDs (1)

aaahfkex

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293599

Reference Citation

The crystal structure and related material properties of Zr4Al7Ru were obtained from the Materials Project database (MP-ID: mp-3293599, 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_Zr4Al7Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.30783622
_cell_length_b   5.30783521
_cell_length_c   8.54155538
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000015
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr4Al7Ru
_chemical_formula_sum   'Zr4 Al7 Ru1'
_cell_volume   208.40231391
_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  0.33333300  0.66666700  0.43921795  1.0
  Zr  Zr1  1  0.66666700  0.33333300  0.56078205  1.0
  Zr  Zr2  1  0.66666700  0.33333300  0.93352362  1.0
  Zr  Zr3  1  0.33333300  0.66666700  0.06647638  1.0
  Al  Al4  1  0.00000000  0.00000000  0.50000000  1.0
  Al  Al5  1  0.83052185  0.16947815  0.23992974  1.0
  Al  Al6  1  0.83052185  0.66104570  0.23992974  1.0
  Al  Al7  1  0.33895430  0.16947815  0.23992974  1.0
  Al  Al8  1  0.16947815  0.83052185  0.76007026  1.0
  Al  Al9  1  0.16947815  0.33895430  0.76007026  1.0
  Al  Al10  1  0.66104570  0.83052185  0.76007026  1.0
  Ru  Ru11  1  0.00000000  0.00000000  0.00000000  1.0

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