ZnCoSiO5

高熵材料 HEA

MP-ID: mp-1046656 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

ZnCoSiO5

MP-ID

mp-1046656

Elements

Sites

Density

4.3775

g/cm³

Volume

176.33

Å³

Cell a

5.3696

Cell b

5.4494

Cell c

6.8495

α Angle

106.58

β Angle

107.29

γ Angle

99.61

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

Bravais Lattice

Stability

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
18.00	4.9291	22.1	(1,0,0)
18.45	4.8089	11.0	(0,1,-1)
18.55	4.7835	14.6	(1,0,-1)
21.51	4.1314	1.0	(1,-1,0)
25.57	3.4834	3.2	(1,1,-1)
26.69	3.3404	1.2	(0,1,1)
27.07	3.2942	4.9	(1,0,1)
28.19	3.1657	48.3	(1,0,-2)
28.27	3.1566	64.7	(0,1,-2)
28.66	3.1151	100.0	(1,1,0)
29.22	3.0560	4.1	(0,0,2)
30.35	2.9450	4.8	(1,1,-2)
33.41	2.6818	1.9	(0,2,-1)
35.38	2.5372	49.5	(1,-2,0)
35.90	2.5013	23.6	(2,-1,0)
36.08	2.4896	1.6	(2,-1,-1)
36.34	2.4725	13.5	(1,-1,-2)
36.46	2.4646	5.4	(2,0,0)
36.81	2.4417	13.7	(1,-1,2)
37.40	2.4044	2.7	(0,2,-2)
37.61	2.3918	10.4	(2,0,-2)
39.60	2.2756	10.0	(0,1,2)
39.98	2.2548	2.3	(1,0,2)
40.74	2.2146	4.6	(2,1,-1)

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Energy Properties

Formation Energy/atom

-1.95032

eV/atom

Energy/atom

-6.77011

eV/atom

Energy above Hull

0.1477

eV/atom

Uncorrected Energy

-6.1360

eV/atom

Volume/atom

11.02

Å³

c/a Ratio

1.2756

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.011340

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.625

Element Family

Metalloid-Nonmetal

Solute Fraction

0.375

Interstitial Fraction

0.125

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0735

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9254

J/mol·K

Ω Parameter

1.5269

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.768%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7922

smaller = more stable mixing

VEC

5.625

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.231

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7744

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaachoiv aaaduwhn aaaeaeij

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1046656

Reference Citation

The crystal structure and related material properties of ZnCoSiO5 were obtained from the Materials Project database (MP-ID: mp-1046656, 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…

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Raw CIF Data

# generated using pymatgen
data_ZnCoSiO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.36957400
_cell_length_b   5.44938706
_cell_length_c   6.84954253
_cell_angle_alpha   106.57914509
_cell_angle_beta   107.28866462
_cell_angle_gamma   99.61285563
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnCoSiO5
_chemical_formula_sum   'Zn2 Co2 Si2 O10'
_cell_volume   176.33356238
_cell_formula_units_Z   2
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  0.27217200  0.64193400  0.73804700  1.0
  Zn  Zn1  1  0.72782800  0.35806600  0.26195300  1.0
  Co  Co2  1  0.00000000  0.00000000  0.50000000  1.0
  Co  Co3  1  0.00000000  0.00000000  0.00000000  1.0
  Si  Si4  1  0.66466300  0.35929000  0.75107400  1.0
  Si  Si5  1  0.33533700  0.64071000  0.24892600  1.0
  O  O6  1  0.76177600  0.23129400  0.94072000  1.0
  O  O7  1  0.83069200  0.30934000  0.58359600  1.0
  O  O8  1  0.23822400  0.76870600  0.05928000  1.0
  O  O9  1  0.16930800  0.69066000  0.41640400  1.0
  O  O10  1  0.65682800  0.73160300  0.37852000  1.0
  O  O11  1  0.31433600  0.31155500  0.14071300  1.0
  O  O12  1  0.34317200  0.26839700  0.62148000  1.0
  O  O13  1  0.68566400  0.68844500  0.85928700  1.0
  O  O14  1  0.91314900  0.07075600  0.24456600  1.0
  O  O15  1  0.08685100  0.92924400  0.75543400  1.0

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