Ca2Mg2ZnAu9

高熵材料 HEA

MP-ID: mp-3295424 · Space group: C222 (#21)

Materials Project API

Basic Information

Formula

Ca2Mg2ZnAu9

MP-ID

mp-3295424

Elements

Sites

Density

12.1676

g/cm³

Volume

268.42

Å³

Cell a

5.6707

Cell b

5.6707

Cell c

9.9649

α Angle

90.00

β Angle

90.00

γ Angle

123.10

Space Group

C222

Point Group

222

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
8.87	9.9649	2.2	(0,0,0,1)
18.68	4.7502	7.9	(1,0,-1,0)
19.91	4.4589	1.4	(1,-1,0,1)
20.71	4.2880	45.3	(1,0,-1,1)
25.27	3.5244	61.5	(1,-1,0,2)
25.92	3.4381	7.3	(1,0,-1,2)
31.60	2.8310	1.1	(1,-2,1,0)
31.60	2.8310	1.1	(2,-1,-1,0)
32.39	2.7644	4.8	(1,-1,0,3)
32.89	2.7233	20.5	(2,-1,-1,1)
32.90	2.7221	21.0	(1,0,-1,3)
33.16	2.7013	37.7	(1,1,-2,0)
34.40	2.6072	1.2	(1,1,-2,1)
36.03	2.4930	35.3	(2,-2,0,0)
36.05	2.4912	33.4	(0,0,0,4)
36.50	2.4614	4.0	(2,-1,-1,2)
37.88	2.3751	8.9	(2,0,-2,0)
37.89	2.3747	9.0	(1,1,-2,2)
38.98	2.3104	1.3	(2,0,-2,1)
40.46	2.2295	9.4	(2,-2,0,2)
40.48	2.2285	9.7	(1,-1,0,4)
40.90	2.2062	2.9	(1,0,-1,4)
41.93	2.1546	80.5	(2,-1,-1,3)
42.15	2.1440	100.0	(2,0,-2,2)

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Energy Properties

Formation Energy/atom

-0.60105

eV/atom

Energy/atom

-35.35751

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-35.3575

eV/atom

Volume/atom

19.17

Å³

c/a Ratio

1.7573

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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

Au · 0.643

Element Family

5d-TM

Solute Fraction

0.357

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0285

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.5511

J/mol·K

Ω Parameter

0.2262

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.414%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6329

smaller = more stable mixing

VEC

8.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-45.367

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7419

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmxc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295424

Reference Citation

The crystal structure and related material properties of Ca2Mg2ZnAu9 were obtained from the Materials Project database (MP-ID: mp-3295424, 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_Ca2Mg2ZnAu9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.67065491
_cell_length_b   5.67065500
_cell_length_c   9.96488947
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   123.10356810
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2Mg2ZnAu9
_chemical_formula_sum   'Ca2 Mg2 Zn1 Au9'
_cell_volume   268.42287123
_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
  Ca  Ca0  1  0.00000000  0.50000000  0.75635607  1.0
  Ca  Ca1  1  0.50000000  0.00000000  0.24364393  1.0
  Mg  Mg2  1  0.00000000  0.00000000  0.50000000  1.0
  Mg  Mg3  1  0.00000000  0.00000000  0.00000000  1.0
  Zn  Zn4  1  0.50000000  0.50000000  0.50000000  1.0
  Au  Au5  1  0.00000000  0.50000000  0.05762339  1.0
  Au  Au6  1  0.50000000  0.00000000  0.54260938  1.0
  Au  Au7  1  0.50000000  0.00000000  0.94237661  1.0
  Au  Au8  1  0.00000000  0.50000000  0.45739062  1.0
  Au  Au9  1  0.70020380  0.79897588  0.74157744  1.0
  Au  Au10  1  0.20102412  0.29979620  0.25842256  1.0
  Au  Au11  1  0.79897588  0.70020380  0.25842256  1.0
  Au  Au12  1  0.29979620  0.20102412  0.74157744  1.0
  Au  Au13  1  0.50000000  0.50000000  0.00000000  1.0

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