Zr10Au6CO

High-Entropy Materials HEA

MP-ID: mp-3294694 · Space group: P-31m (#162)

Materials Project API

Basic Information

Formula

Zr10Au6CO

MP-ID

mp-3294694

Elements

Sites

Density

10.6285

g/cm³

Volume

331.54

Å³

Cell a

8.3923

Cell b

8.3923

Cell c

5.4355

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-31m

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
12.18	7.2679	2.9	(1,-1,0,0)
12.18	7.2679	5.9	(1,0,-1,0)
21.17	4.1962	3.6	(2,-1,-1,0)
21.17	4.1962	1.8	(1,1,-2,0)
24.50	3.6340	8.4	(2,0,-2,0)
26.84	3.3215	34.6	(2,-1,-1,1)
32.60	2.7470	17.7	(3,-1,-2,0)
32.96	2.7178	23.1	(0,0,0,2)
35.26	2.5456	1.5	(1,0,-1,2)
36.65	2.4517	100.0	(3,-1,-2,1)
37.11	2.4227	19.7	(3,0,-3,0)
37.11	2.4227	9.8	(0,3,-3,0)
39.51	2.2811	49.6	(2,-1,-1,2)
41.49	2.1764	17.4	(2,0,-2,2)
44.97	2.0158	5.7	(4,-1,-3,0)
44.97	2.0158	5.7	(3,1,-4,0)
46.39	1.9573	5.3	(4,-2,-2,1)
46.39	1.9573	10.6	(2,2,-4,1)
47.03	1.9320	1.3	(3,-1,-2,2)
48.15	1.8900	23.7	(4,-1,-3,1)
48.15	1.8900	4.7	(1,3,-4,1)
55.22	1.6634	5.2	(2,-1,-1,3)
55.32	1.6608	2.4	(4,-2,-2,2)
55.32	1.6608	4.8	(2,2,-4,2)

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Energy Properties

Formation Energy/atom

-0.91213

eV/atom

Energy/atom

-31.29699

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-31.2970

eV/atom

Volume/atom

18.42

Å³

c/a Ratio

0.6477

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.6758

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.008070

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zr · 0.556

Element Family

4d-TM

Solute Fraction

0.444

Interstitial Fraction

0.056

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0139

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4296

J/mol·K

Ω Parameter

0.2572

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.369%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6870

smaller = more stable mixing

VEC

6.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-60.417

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7314

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflva

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294694

Reference Citation

The crystal structure and related material properties of Zr10Au6CO were obtained from the Materials Project database (MP-ID: mp-3294694, 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_Zr10Au6CO
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.39229582
_cell_length_b   8.39229505
_cell_length_c   5.43549497
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001080
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr10Au6CO
_chemical_formula_sum   'Zr10 Au6 C1 O1'
_cell_volume   331.53639523
_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  0.66666700  0.33333300  0.50000000  1.0
  Zr  Zr1  1  0.33333300  0.66666700  0.50000000  1.0
  Zr  Zr2  1  0.33333300  0.66666700  0.00000000  1.0
  Zr  Zr3  1  0.66666700  0.33333300  0.00000000  1.0
  Zr  Zr4  1  0.77577887  0.77577887  0.24534424  1.0
  Zr  Zr5  1  0.22422113  0.00000000  0.24534424  1.0
  Zr  Zr6  1  0.00000000  0.22422113  0.24534424  1.0
  Zr  Zr7  1  0.22422113  0.22422113  0.75465576  1.0
  Zr  Zr8  1  0.77577887  1.00000000  0.75465576  1.0
  Zr  Zr9  1  1.00000000  0.77577887  0.75465576  1.0
  Au  Au10  1  0.40159225  0.40159225  0.25165527  1.0
  Au  Au11  1  0.59840775  0.00000000  0.25165527  1.0
  Au  Au12  1  0.00000000  0.59840775  0.25165527  1.0
  Au  Au13  1  0.59840775  0.59840775  0.74834473  1.0
  Au  Au14  1  0.40159225  1.00000000  0.74834473  1.0
  Au  Au15  1  1.00000000  0.40159225  0.74834473  1.0
  C  C16  1  0.00000000  0.00000000  0.00000000  1.0
  O  O17  1  0.00000000  0.00000000  0.50000000  1.0

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