Ca2Sc(Zn3Ni2)3

高熵材料 HEA

MP-ID: mp-3294028 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

Ca2Sc(Zn3Ni2)3

MP-ID

mp-3294028

Elements

Sites

Density

6.4934

g/cm³

Volume

272.59

Å³

Cell a

8.6957

Cell b

8.6957

Cell c

4.1627

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6/mmm

Point Group

6/mmm

Crystal System

Hexagonal

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
11.75	7.5307	7.3	(1,0,-1,0)
20.43	4.3478	60.5	(2,-1,-1,0)
21.35	4.1627	5.2	(0,0,0,1)
23.63	3.7653	3.3	(2,0,-2,0)
23.63	3.7653	1.7	(2,-2,0,0)
29.71	3.0068	1.4	(2,-1,-1,1)
32.05	2.7925	27.7	(2,0,-2,1)
35.77	2.5102	9.2	(3,0,-3,0)
35.77	2.5102	4.6	(3,-3,0,0)
38.31	2.3496	26.5	(3,-1,-2,1)
41.54	2.1739	13.9	(2,2,-4,0)
41.54	2.1739	27.9	(4,-2,-2,0)
42.03	2.1496	59.5	(3,0,-3,1)
42.03	2.1496	29.8	(3,-3,0,1)
43.32	2.0886	1.9	(4,-1,-3,0)
43.48	2.0814	54.9	(0,0,0,2)
47.16	1.9270	100.0	(4,-2,-2,1)
48.34	1.8827	6.9	(4,0,-4,0)
48.34	1.8827	3.4	(4,-4,0,0)
48.49	1.8773	12.5	(2,-1,-1,2)
48.78	1.8668	1.6	(4,-1,-3,1)
48.78	1.8668	1.6	(4,-3,-1,1)
50.08	1.8216	1.2	(2,0,-2,2)
53.00	1.7277	3.1	(3,2,-5,0)

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Energy Properties

Formation Energy/atom

-0.32856

eV/atom

Energy/atom

-10.19304

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-10.1930

eV/atom

Volume/atom

15.14

Å³

c/a Ratio

0.4787

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0004

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 · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1175

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.2908

J/mol·K

Ω Parameter

0.5232

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.910%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2723

smaller = more stable mixing

VEC

9.722

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-20.368

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8061

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkvk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294028

Reference Citation

The crystal structure and related material properties of Ca2Sc(Zn3Ni2)3 were obtained from the Materials Project database (MP-ID: mp-3294028, 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_Ca2Sc(Zn3Ni2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.69567164
_cell_length_b   8.69567155
_cell_length_c   4.16273173
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999310
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2Sc(Zn3Ni2)3
_chemical_formula_sum   'Ca2 Sc1 Zn9 Ni6'
_cell_volume   272.59340522
_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  0.33333300  0.66666700  0.00000000  1.0
  Ca  Ca1  1  0.66666700  0.33333300  0.00000000  1.0
  Sc  Sc2  1  0.00000000  0.00000000  0.50000000  1.0
  Zn  Zn3  1  0.50000000  0.00000000  0.50000000  1.0
  Zn  Zn4  1  0.50000000  0.50000000  0.50000000  1.0
  Zn  Zn5  1  0.00000000  0.50000000  0.50000000  1.0
  Zn  Zn6  1  0.28793939  0.00000000  0.00000000  1.0
  Zn  Zn7  1  0.28793939  0.28793939  0.00000000  1.0
  Zn  Zn8  1  1.00000000  0.71206061  0.00000000  1.0
  Zn  Zn9  1  0.00000000  0.28793939  0.00000000  1.0
  Zn  Zn10  1  0.71206061  0.71206061  0.00000000  1.0
  Zn  Zn11  1  0.71206061  1.00000000  0.00000000  1.0
  Ni  Ni12  1  0.17521021  0.35042043  0.50000000  1.0
  Ni  Ni13  1  0.82478979  0.17521021  0.50000000  1.0
  Ni  Ni14  1  0.35042043  0.17521021  0.50000000  1.0
  Ni  Ni15  1  0.64957957  0.82478979  0.50000000  1.0
  Ni  Ni16  1  0.17521021  0.82478979  0.50000000  1.0
  Ni  Ni17  1  0.82478979  0.64957957  0.50000000  1.0

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