Zn12CoAu

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3295789 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Zn12CoAu

MP-ID

mp-3295789

Elements

Sites

Density

8.7222

g/cm³

Volume

198.15

Å³

Cell a

6.6038

Cell b

6.6038

Cell c

4.9028

α Angle

80.60

β Angle

80.60

γ Angle

71.09

Space Group

Point Group

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
14.28	6.2034	15.3	(1,0,0)
16.84	5.2640	11.2	(1,1,0)
18.47	4.8030	12.8	(0,0,1)
22.02	4.0358	23.0	(1,0,1)
22.41	3.9665	7.2	(1,1,1)
23.17	3.8389	4.8	(1,-1,0)
24.75	3.5974	24.4	(1,0,-1)
27.54	3.2391	5.4	(1,1,-1)
27.95	3.1917	8.6	(2,1,0)
28.78	3.1017	7.0	(2,0,0)
29.79	2.9987	8.6	(1,-1,1)
29.79	2.9987	8.6	(1,-1,-1)
30.67	2.9149	4.2	(1,2,1)
30.67	2.9149	4.2	(2,1,1)
32.46	2.7585	9.2	(2,0,1)
34.06	2.6320	5.8	(2,2,0)
35.45	2.5323	1.7	(2,2,1)
36.12	2.4868	2.1	(2,-1,0)
36.29	2.4756	35.3	(2,0,-1)
36.54	2.4594	12.5	(2,1,-1)
37.45	2.4015	2.2	(0,0,2)
37.93	2.3721	17.2	(1,1,2)
38.57	2.3344	4.4	(1,0,2)
40.03	2.2524	8.0	(2,-1,1)

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Energy Properties

Formation Energy/atom

-0.08937

eV/atom

Energy/atom

-12.28554

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.2855

eV/atom

Volume/atom

14.15

Å³

c/a Ratio

0.7424

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0175

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000090

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zn · 0.857

Element Family

3d-TM

Solute Fraction

0.143

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.5091

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

4.2330

J/mol·K

Ω Parameter

0.5520

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

2.681%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2323

smaller = more stable mixing

VEC

11.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.253

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4634

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnld

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295789

Reference Citation

The crystal structure and related material properties of Zn12CoAu were obtained from the Materials Project database (MP-ID: mp-3295789, 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_Zn12CoAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.60379196
_cell_length_b   6.60379222
_cell_length_c   4.90277909
_cell_angle_alpha   80.60004355
_cell_angle_beta   80.60004136
_cell_angle_gamma   71.08652522
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn12CoAu
_chemical_formula_sum   'Zn12 Co1 Au1'
_cell_volume   198.15012184
_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  0.99976410  0.99976410  0.99860624  1.0
  Zn  Zn1  1  0.61697851  0.61697851  0.06766612  1.0
  Zn  Zn2  1  0.77568018  0.77568018  0.37774356  1.0
  Zn  Zn3  1  0.22018139  0.22018139  0.62301918  1.0
  Zn  Zn4  1  0.20841855  0.64307016  0.31417282  1.0
  Zn  Zn5  1  0.36457192  0.78816393  0.68697352  1.0
  Zn  Zn6  1  0.78816393  0.36457192  0.68697352  1.0
  Zn  Zn7  1  0.64307016  0.20841855  0.31417282  1.0
  Zn  Zn8  1  0.99934797  0.64845328  0.80211653  1.0
  Zn  Zn9  1  0.35360473  0.99469525  0.19638969  1.0
  Zn  Zn10  1  0.99469525  0.35360473  0.19638969  1.0
  Zn  Zn11  1  0.64845328  0.99934797  0.80211653  1.0
  Co  Co12  1  0.00033691  0.00033691  0.49866197  1.0
  Au  Au13  1  0.38673211  0.38673211  0.93499781  1.0

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