Zr4Si3WN

高熵材料 HEA

MP-ID: mp-3295927 · Space group: P-31m (#162)

Materials Project API

Basic Information

Formula

Zr4Si3WN

MP-ID

mp-3295927

Elements

Sites

Density

7.4674

g/cm³

Volume

287.75

Å³

Cell a

7.7760

Cell b

7.7760

Cell c

5.4951

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-31m

Point Group

-3m

Crystal System

Trigonal

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
13.15	6.7342	4.3	(1,0,-1,0)
16.13	5.4951	11.0	(0,0,0,1)
20.86	4.2575	7.3	(1,0,-1,1)
22.87	3.8880	43.7	(2,-1,-1,0)
26.47	3.3671	24.3	(2,0,-2,0)
28.12	3.1739	31.8	(2,-1,-1,1)
31.15	2.8710	1.5	(2,0,-2,1)
32.59	2.7475	1.0	(0,0,0,2)
35.26	2.5453	53.6	(3,-1,-2,0)
35.28	2.5439	42.9	(1,0,-1,2)
39.00	2.3096	81.6	(3,-1,-2,1)
40.17	2.2447	42.3	(3,0,-3,0)
40.19	2.2438	100.0	(2,-1,-1,2)
42.46	2.1288	3.9	(2,0,-2,2)
43.55	2.0780	4.7	(3,0,-3,1)
46.73	1.9440	8.2	(4,-2,-2,0)
48.76	1.8677	3.3	(4,-1,-3,0)
49.75	1.8327	6.1	(4,-2,-2,1)
51.69	1.7684	2.1	(4,-1,-3,1)
52.65	1.7383	13.4	(3,0,-3,2)
54.51	1.6835	2.2	(4,0,-4,0)
55.45	1.6570	6.6	(2,-1,-1,3)
57.26	1.6090	1.2	(2,0,-2,3)
58.13	1.5869	30.3	(4,-2,-2,2)

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Energy Properties

Formation Energy/atom

-1.10400

eV/atom

Energy/atom

-20.86145

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.8615

eV/atom

Volume/atom

15.99

Å³

c/a Ratio

0.7067

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0029

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zr · 0.444

Element Family

4d-TM

Solute Fraction

0.556

Interstitial Fraction

0.444

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2149

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.1006

J/mol·K

Ω Parameter

0.2453

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.944%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5537

smaller = more stable mixing

VEC

4.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-79.309

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8764

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnql

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295927

Reference Citation

The crystal structure and related material properties of Zr4Si3WN were obtained from the Materials Project database (MP-ID: mp-3295927, 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_Zr4Si3WN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.77595881
_cell_length_b   7.77595882
_cell_length_c   5.49506326
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999997
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr4Si3WN
_chemical_formula_sum   'Zr8 Si6 W2 N2'
_cell_volume   287.74728304
_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
  Zr  Zr0  1  0.23493185  0.00000000  0.74945080  1.0
  Zr  Zr1  1  0.76506815  0.00000000  0.25054920  1.0
  Zr  Zr2  1  0.00000000  0.23493185  0.74945080  1.0
  Zr  Zr3  1  0.00000000  0.76506815  0.25054920  1.0
  Zr  Zr4  1  0.76506815  0.76506815  0.74945080  1.0
  Zr  Zr5  1  0.23493185  0.23493185  0.25054920  1.0
  Zr  Zr6  1  0.66666700  0.33333300  0.00000000  1.0
  Zr  Zr7  1  0.33333300  0.66666700  0.00000000  1.0
  Si  Si8  1  0.58919033  0.00000000  0.72086014  1.0
  Si  Si9  1  0.41080967  0.00000000  0.27913986  1.0
  Si  Si10  1  0.00000000  0.58919033  0.72086014  1.0
  Si  Si11  1  0.00000000  0.41080967  0.27913986  1.0
  Si  Si12  1  0.41080967  0.41080967  0.72086014  1.0
  Si  Si13  1  0.58919033  0.58919033  0.27913986  1.0
  W  W14  1  0.33333300  0.66666700  0.50000000  1.0
  W  W15  1  0.66666700  0.33333300  0.50000000  1.0
  N  N16  1  0.00000000  0.00000000  0.50000000  1.0
  N  N17  1  0.00000000  0.00000000  0.00000000  1.0

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