Hf4TiGe3N

高熵材料 HEA

MP-ID: mp-3295914 · Space group: P-31m (#162)

Materials Project API

Basic Information

Formula

Hf4TiGe3N

MP-ID

mp-3295914

Elements

Sites

Density

11.4310

g/cm³

Volume

288.72

Å³

Cell a

7.8070

Cell b

7.8070

Cell c

5.4699

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
13.09	6.7611	5.8	(1,0,-1,0)
16.20	5.4699	3.6	(0,0,0,1)
20.89	4.2525	3.7	(1,0,-1,1)
26.36	3.3805	5.2	(2,0,-2,0)
28.08	3.1774	22.2	(2,-1,-1,1)
31.10	2.8757	1.4	(2,-2,0,1)
32.74	2.7349	15.0	(0,0,0,2)
35.12	2.5554	29.6	(3,-1,-2,0)
35.40	2.5354	18.6	(1,0,-1,2)
38.90	2.3152	100.0	(3,-1,-2,1)
40.01	2.2537	16.9	(3,0,-3,0)
40.26	2.2399	42.7	(2,-1,-1,2)
43.43	2.0837	1.6	(3,-3,0,1)
48.77	1.8672	3.7	(3,-1,-2,2)
49.59	1.8382	7.2	(4,-2,-2,1)
51.52	1.7738	1.5	(4,-3,-1,1)
54.27	1.6903	1.9	(4,0,-4,0)
54.27	1.6903	3.8	(4,-4,0,0)
55.64	1.6520	3.1	(2,-1,-1,3)
58.06	1.5887	11.3	(4,-2,-2,2)
59.80	1.5466	2.1	(4,-1,-3,2)
62.21	1.4923	6.0	(5,-2,-3,1)
62.21	1.4923	3.0	(3,-5,2,1)
62.59	1.4842	24.8	(3,-1,-2,3)

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Energy Properties

Formation Energy/atom

-1.12365

eV/atom

Energy/atom

-28.26677

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.2668

eV/atom

Volume/atom

16.04

Å³

c/a Ratio

0.7006

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0017

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

Hf · 0.444

Element Family

5d-TM

Solute Fraction

0.556

Interstitial Fraction

0.111

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

0.3059

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.330%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5498

smaller = more stable mixing

VEC

4.111

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-57.457

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8764

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnpy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295914

Reference Citation

The crystal structure and related material properties of Hf4TiGe3N were obtained from the Materials Project database (MP-ID: mp-3295914, 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_Hf4TiGe3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.80698356
_cell_length_b   7.80698320
_cell_length_c   5.46985738
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999740
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf4TiGe3N
_chemical_formula_sum   'Hf8 Ti2 Ge6 N2'
_cell_volume   288.71753166
_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  0.23416486  1.00000000  0.25008599  1.0
  Hf  Hf1  1  0.76583514  0.00000000  0.74991401  1.0
  Hf  Hf2  1  1.00000000  0.23416486  0.25008599  1.0
  Hf  Hf3  1  0.00000000  0.76583514  0.74991401  1.0
  Hf  Hf4  1  0.76583514  0.76583514  0.25008599  1.0
  Hf  Hf5  1  0.23416486  0.23416486  0.74991401  1.0
  Hf  Hf6  1  0.33333300  0.66666700  0.00000000  1.0
  Hf  Hf7  1  0.66666700  0.33333300  0.00000000  1.0
  Ti  Ti8  1  0.66666700  0.33333300  0.50000000  1.0
  Ti  Ti9  1  0.33333300  0.66666700  0.50000000  1.0
  Ge  Ge10  1  0.59380386  0.00000000  0.26181011  1.0
  Ge  Ge11  1  0.40619614  1.00000000  0.73818989  1.0
  Ge  Ge12  1  0.00000000  0.59380386  0.26181011  1.0
  Ge  Ge13  1  1.00000000  0.40619614  0.73818989  1.0
  Ge  Ge14  1  0.40619614  0.40619614  0.26181011  1.0
  Ge  Ge15  1  0.59380386  0.59380386  0.73818989  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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