Zn2W9O13

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1045978 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Zn2W9O13

MP-ID

mp-1045978

Elements

Sites

Density

10.5736

g/cm³

Volume

313.05

Å³

Cell a

3.1703

Cell b

5.5888

Cell c

17.9329

α Angle

91.27

β Angle

91.56

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
4.93	17.9197	11.2	(0,0,1)
9.87	8.9598	100.0	(0,0,2)
16.09	5.5084	1.5	(0,1,0)
16.71	5.3057	37.6	(0,1,-1)
16.97	5.2257	4.6	(0,1,1)
19.14	4.6369	8.0	(0,1,2)
22.25	3.9959	16.7	(0,1,3)
24.84	3.5839	47.7	(0,0,5)
25.28	3.5225	4.2	(0,1,-4)
25.97	3.4305	24.2	(0,1,4)
28.57	3.1243	21.8	(1,0,0)
28.85	3.0944	5.3	(1,0,-1)
29.17	3.0616	2.7	(1,0,1)
29.99	2.9794	1.3	(1,0,-2)
30.11	2.9676	44.0	(0,1,5)
30.77	2.9054	1.5	(1,-1,-1)
30.93	2.8914	6.6	(1,-1,1)
31.91	2.8049	11.8	(1,0,-3)
31.92	2.8035	13.6	(1,-1,-2)
32.22	2.7785	36.7	(1,-1,2)
32.76	2.7334	27.3	(1,0,3)
32.76	2.7333	36.1	(0,2,-1)
33.04	2.7112	13.8	(0,2,1)
33.75	2.6558	99.5	(0,1,-6)

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Energy Properties

Formation Energy/atom

-0.74796

eV/atom

Energy/atom

-8.39238

eV/atom

Energy above Hull

0.9507

eV/atom

Uncorrected Energy

-6.3560

eV/atom

Volume/atom

13.04

Å³

c/a Ratio

5.6565

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

18.1694

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.058040

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

6.2097

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.642%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6303

smaller = more stable mixing

VEC

5.417

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.789

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8256

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachnkq aaadzayf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1045978

Reference Citation

The crystal structure and related material properties of Zn2W9O13 were obtained from the Materials Project database (MP-ID: mp-1045978, 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_Zn2W9O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.17031300
_cell_length_b   5.58877627
_cell_length_c   17.93290102
_cell_angle_alpha   91.26557243
_cell_angle_beta   91.56479360
_cell_angle_gamma   99.60800397
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2W9O13
_chemical_formula_sum   'Zn2 W9 O13'
_cell_volume   313.04991001
_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  0.63625900  0.52615500  0.74954700  1.0
  Zn  Zn1  1  0.36374100  0.47384500  0.25045300  1.0
  W  W2  1  0.50000000  0.00000000  0.50000000  1.0
  W  W3  1  0.26587900  0.69756100  0.94741500  1.0
  W  W4  1  0.73412100  0.30243900  0.05258500  1.0
  W  W5  1  0.11322000  0.38075200  0.55547300  1.0
  W  W6  1  0.88678000  0.61924800  0.44452700  1.0
  W  W7  1  0.06813100  0.22168800  0.88349600  1.0
  W  W8  1  0.93186900  0.77831200  0.11650400  1.0
  W  W9  1  0.04845300  0.04422500  0.67573200  1.0
  W  W10  1  0.95154700  0.95577500  0.32426800  1.0
  O  O11  1  0.00000000  0.00000000  0.00000000  1.0
  O  O12  1  0.08120700  0.29869400  0.76970800  1.0
  O  O13  1  0.91879300  0.70130600  0.23029200  1.0
  O  O14  1  0.68092200  0.51366000  0.87799200  1.0
  O  O15  1  0.31907800  0.48634000  0.12200800  1.0
  O  O16  1  0.49229400  0.98565300  0.87422900  1.0
  O  O17  1  0.50770600  0.01434700  0.12577100  1.0
  O  O18  1  0.49169100  0.82018100  0.70554700  1.0
  O  O19  1  0.50830900  0.17981900  0.29445300  1.0
  O  O20  1  0.62520500  0.33095600  0.64411700  1.0
  O  O21  1  0.37479500  0.66904400  0.35588300  1.0
  O  O22  1  0.98275900  0.78851700  0.56039200  1.0
  O  O23  1  0.01724100  0.21148300  0.43960800  1.0

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