Zn2Ni9O13

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1045893 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Zn2Ni9O13

MP-ID

mp-1045893

Elements

Sites

Density

6.2483

g/cm³

Volume

230.43

Å³

Cell a

5.0958

Cell b

5.0958

Cell c

16.4199

α Angle

81.41

β Angle

81.41

γ Angle

33.17

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

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
10.91	8.1098	17.1	(0,0,2)
22.87	3.8885	1.2	(1,1,-2)
26.42	3.3736	6.1	(1,1,4)
26.61	3.3497	2.6	(1,1,-3)
30.72	2.9100	10.4	(1,1,5)
30.94	2.8902	23.1	(1,1,-4)
32.14	2.7851	9.3	(1,0,0)
33.55	2.6713	16.6	(1,0,2)
34.52	2.5985	32.5	(1,0,-2)
35.45	2.5325	100.0	(1,1,6)
35.59	2.5225	35.7	(1,0,3)
35.68	2.5165	88.7	(1,1,-5)
36.81	2.4418	53.1	(2,2,1)
36.97	2.4318	47.3	(1,0,-3)
37.20	2.4172	8.3	(2,2,2)
37.28	2.4121	8.8	(2,2,0)
38.38	2.3455	22.4	(1,0,4)
38.58	2.3336	1.1	(2,2,-1)
38.87	2.3171	1.2	(0,0,7)
40.09	2.2490	6.6	(1,0,-4)
40.48	2.2285	11.5	(1,1,7)
40.72	2.2157	21.9	(1,1,-6)
41.87	2.1574	11.0	(2,1,0)
42.21	2.1412	23.6	(2,1,2)

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Energy Properties

Formation Energy/atom

-1.14797

eV/atom

Energy/atom

-6.10064

eV/atom

Energy above Hull

0.0772

eV/atom

Uncorrected Energy

-4.7756

eV/atom

Volume/atom

9.60

Å³

c/a Ratio

3.2223

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

13.9990

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.060750

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.542

Element Family

Metalloid-Nonmetal

Solute Fraction

0.458

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9070

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.5407

J/mol·K

Ω Parameter

4.9293

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

36.486%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7888

smaller = more stable mixing

VEC

6.917

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.125

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8256

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachngo aaadxbrv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1045893

Reference Citation

The crystal structure and related material properties of Zn2Ni9O13 were obtained from the Materials Project database (MP-ID: mp-1045893, 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_Zn2Ni9O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.09577011
_cell_length_b   5.09577011
_cell_length_c   16.41991918
_cell_angle_alpha   81.41483861
_cell_angle_beta   81.41483861
_cell_angle_gamma   33.16885676
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2Ni9O13
_chemical_formula_sum   'Zn2 Ni9 O13'
_cell_volume   230.42567134
_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  0.78383000  0.78383000  0.22911000  1.0
  Zn  Zn1  1  0.21617000  0.21617000  0.77089000  1.0
  Ni  Ni2  1  0.50000000  0.50000000  0.50000000  1.0
  Ni  Ni3  1  0.35354600  0.35354600  0.04103000  1.0
  Ni  Ni4  1  0.64645400  0.64645400  0.95897000  1.0
  Ni  Ni5  1  0.24922600  0.24922600  0.41873400  1.0
  Ni  Ni6  1  0.75077400  0.75077400  0.58126600  1.0
  Ni  Ni7  1  0.06367900  0.06367900  0.12361400  1.0
  Ni  Ni8  1  0.93632100  0.93632100  0.87638600  1.0
  Ni  Ni9  1  0.00649400  0.00649400  0.33454300  1.0
  Ni  Ni10  1  0.99350600  0.99350600  0.66545700  1.0
  O  O11  1  0.00000000  0.00000000  0.00000000  1.0
  O  O12  1  0.13912600  0.13912600  0.22897600  1.0
  O  O13  1  0.86087400  0.86087400  0.77102400  1.0
  O  O14  1  0.70393100  0.70393100  0.07005700  1.0
  O  O15  1  0.29606900  0.29606900  0.92994300  1.0
  O  O16  1  0.41608600  0.41608600  0.14702600  1.0
  O  O17  1  0.58391400  0.58391400  0.85297400  1.0
  O  O18  1  0.37343600  0.37343600  0.31066300  1.0
  O  O19  1  0.62656400  0.62656400  0.68933700  1.0
  O  O20  1  0.61578500  0.61578500  0.38845300  1.0
  O  O21  1  0.38421500  0.38421500  0.61154700  1.0
  O  O22  1  0.87125600  0.87125600  0.46272000  1.0
  O  O23  1  0.12874400  0.12874400  0.53728000  1.0

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