Hf4NbSi3N

高熵材料 HEA

MP-ID: mp-3295922 · Space group: P-31m (#162)

Materials Project API

Basic Information

Formula

Hf4NbSi3N

MP-ID

mp-3295922

Elements

Sites

Density

10.6028

g/cm³

Volume

283.51

Å³

Cell a

7.7521

Cell b

7.7521

Cell c

5.4475

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
13.19	6.7135	10.1	(1,0,-1,0)
13.19	6.7135	5.0	(1,-1,0,0)
16.27	5.4475	3.7	(0,0,0,1)
21.00	4.2301	3.6	(1,0,-1,1)
22.94	3.8761	4.0	(1,1,-2,0)
22.94	3.8761	8.1	(2,-1,-1,0)
26.55	3.3568	13.6	(2,0,-2,0)
26.55	3.3568	27.1	(2,-2,0,0)
28.26	3.1582	90.1	(2,-1,-1,1)
31.30	2.8578	1.7	(2,0,-2,1)
32.88	2.7238	14.8	(0,0,0,2)
35.37	2.5375	75.8	(3,-1,-2,0)
35.57	2.5240	64.7	(1,0,-1,2)
39.16	2.3002	89.3	(3,-1,-2,1)
39.16	2.3002	89.3	(3,-2,-1,1)
40.30	2.2378	38.9	(3,0,-3,0)
40.48	2.2286	100.0	(2,-1,-1,2)
43.73	2.0700	2.4	(3,0,-3,1)
46.88	1.9380	1.1	(4,-2,-2,0)
49.07	1.8566	1.4	(2,1,-3,2)
49.07	1.8566	2.8	(3,-1,-2,2)
49.95	1.8259	8.0	(4,-2,-2,1)
52.96	1.7291	5.7	(3,0,-3,2)
54.69	1.6784	9.0	(4,0,-4,0)

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Energy Properties

Formation Energy/atom

-1.14180

eV/atom

Energy/atom

-27.89622

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.8962

eV/atom

Volume/atom

15.75

Å³

c/a Ratio

0.7027

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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

Hf · 0.444

Element Family

5d-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

0.2505

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.765%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5333

smaller = more stable mixing

VEC

4.222

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-80.198

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8764

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnqg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295922

Reference Citation

The crystal structure and related material properties of Hf4NbSi3N were obtained from the Materials Project database (MP-ID: mp-3295922, 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_Hf4NbSi3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.75209744
_cell_length_b   7.75209705
_cell_length_c   5.44753664
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999325
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf4NbSi3N
_chemical_formula_sum   'Hf8 Nb2 Si6 N2'
_cell_volume   283.51056362
_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
  Hf  Hf0  1  0.23567036  0.00000000  0.25029127  1.0
  Hf  Hf1  1  0.76432964  1.00000000  0.74970873  1.0
  Hf  Hf2  1  0.00000000  0.23567036  0.25029127  1.0
  Hf  Hf3  1  1.00000000  0.76432964  0.74970873  1.0
  Hf  Hf4  1  0.76432964  0.76432964  0.25029127  1.0
  Hf  Hf5  1  0.23567036  0.23567036  0.74970873  1.0
  Hf  Hf6  1  0.33333300  0.66666700  0.00000000  1.0
  Hf  Hf7  1  0.66666700  0.33333300  0.00000000  1.0
  Nb  Nb8  1  0.66666700  0.33333300  0.50000000  1.0
  Nb  Nb9  1  0.33333300  0.66666700  0.50000000  1.0
  Si  Si10  1  0.59307770  1.00000000  0.25960206  1.0
  Si  Si11  1  0.40692230  0.00000000  0.74039794  1.0
  Si  Si12  1  1.00000000  0.59307770  0.25960206  1.0
  Si  Si13  1  0.00000000  0.40692230  0.74039794  1.0
  Si  Si14  1  0.40692230  0.40692230  0.25960206  1.0
  Si  Si15  1  0.59307770  0.59307770  0.74039794  1.0
  N  N16  1  0.00000000  0.00000000  0.00000000  1.0
  N  N17  1  0.00000000  0.00000000  0.50000000  1.0

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