Zn11IrAu2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3295761 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Zn11IrAu2

MP-ID

mp-3295761

Elements

Sites

Density

10.3387

g/cm³

Volume

209.70

Å³

Cell a

6.7137

Cell b

6.7137

Cell c

5.0751

α Angle

80.20

β Angle

80.20

γ Angle

69.57

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

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
16.43	5.3944	7.1	(1,1,0)
17.87	4.9649	3.6	(0,0,1)
21.49	4.1358	39.7	(1,0,1)
21.67	4.1011	15.7	(1,1,1)
23.22	3.8299	28.1	(1,-1,0)
24.20	3.6776	65.5	(1,0,-1)
27.40	3.2554	30.6	(2,1,0)
28.58	3.1229	1.6	(0,2,0)
28.58	3.1229	1.6	(2,0,0)
29.45	3.0325	7.4	(1,-1,1)
29.86	2.9918	2.3	(1,2,1)
29.86	2.9918	2.3	(2,1,1)
31.97	2.7991	1.1	(2,0,1)
33.22	2.6972	1.6	(2,2,0)
35.71	2.5146	4.1	(2,1,-1)
35.76	2.5112	8.2	(2,0,-1)
36.15	2.4847	1.0	(2,-1,0)
36.58	2.4568	6.9	(1,1,2)
37.34	2.4082	1.8	(1,0,2)
41.27	2.1875	48.3	(2,2,-1)
41.40	2.1811	42.8	(1,2,2)
41.40	2.1811	42.8	(2,1,2)
41.41	2.1807	100.0	(2,-1,-1)
41.91	2.1554	48.4	(1,3,1)

Get direct link

Energy Properties

Formation Energy/atom

-0.20721

eV/atom

Energy/atom

-18.17477

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.1748

eV/atom

Volume/atom

14.98

Å³

c/a Ratio

0.7559

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0005

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zn · 0.786

Element Family

3d-TM

Solute Fraction

0.214

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.6560

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

5.4538

J/mol·K

Ω Parameter

0.3760

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

2.566%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3272

smaller = more stable mixing

VEC

11.643

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.501

kJ/mol; negative = exothermic mixing

Entropy Norm

0.5971

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnkb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295761

Reference Citation

The crystal structure and related material properties of Zn11IrAu2 were obtained from the Materials Project database (MP-ID: mp-3295761, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Zn11IrAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.71371586
_cell_length_b   6.71371662
_cell_length_c   5.07507712
_cell_angle_alpha   80.19976266
_cell_angle_beta   80.19976822
_cell_angle_gamma   69.56515475
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn11IrAu2
_chemical_formula_sum   'Zn11 Ir1 Au2'
_cell_volume   209.70458981
_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
  Zn  Zn0  1  0.00000000  0.00000000  0.00000000  1.0
  Zn  Zn1  1  0.77574209  0.77574209  0.38532458  1.0
  Zn  Zn2  1  0.22425791  0.22425791  0.61467542  1.0
  Zn  Zn3  1  0.22569310  0.62958653  0.31314123  1.0
  Zn  Zn4  1  0.37041347  0.77430690  0.68685877  1.0
  Zn  Zn5  1  0.77430690  0.37041347  0.68685877  1.0
  Zn  Zn6  1  0.62958653  0.22569310  0.31314123  1.0
  Zn  Zn7  1  0.00252753  0.63573045  0.79197145  1.0
  Zn  Zn8  1  0.36426955  0.99747247  0.20802855  1.0
  Zn  Zn9  1  0.99747247  0.36426955  0.20802855  1.0
  Zn  Zn10  1  0.63573045  0.00252753  0.79197145  1.0
  Ir  Ir11  1  0.00000000  0.00000000  0.50000000  1.0
  Au  Au12  1  0.37693193  0.37693193  0.93392478  1.0
  Au  Au13  1  0.62306807  0.62306807  0.06607522  1.0

Get direct link