Hf3Nb2Ge3B

高熵材料 HEA

MP-ID: mp-3294129 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Hf3Nb2Ge3B

MP-ID

mp-3294129

Elements

Sites

Density

10.6900

g/cm³

Volume

295.14

Å³

Cell a

7.9225

Cell b

7.9225

Cell c

5.4297

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mcm

Point Group

6/mmm

Crystal System

Hexagonal

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
12.90	6.8611	8.1	(1,0,-1,0)
22.44	3.9613	2.4	(1,1,-2,0)
22.44	3.9613	1.2	(2,-1,-1,0)
25.97	3.4306	8.8	(2,0,-2,0)
25.97	3.4306	4.4	(2,-2,0,0)
27.88	3.2001	35.9	(2,-1,-1,1)
32.99	2.7148	36.8	(0,0,0,2)
34.59	2.5933	8.6	(1,2,-3,0)
34.59	2.5933	43.2	(3,-1,-2,0)
35.56	2.5244	30.1	(1,0,-1,2)
38.47	2.3401	100.0	(2,1,-3,1)
38.47	2.3401	100.0	(3,-1,-2,1)
39.40	2.2870	32.9	(3,0,-3,0)
39.40	2.2870	16.4	(3,-3,0,0)
40.27	2.2394	89.8	(2,-1,-1,2)
48.55	1.8752	6.1	(3,-1,-2,2)
48.95	1.8607	4.4	(4,-2,-2,1)
50.84	1.7958	8.3	(4,-1,-3,1)
53.42	1.7153	9.5	(4,0,-4,0)
53.42	1.7153	4.7	(4,-4,0,0)
55.85	1.6462	1.8	(1,1,-2,3)
55.85	1.6462	3.7	(2,-1,-1,3)
57.61	1.6001	7.4	(2,2,-4,2)
57.61	1.6001	14.7	(4,-2,-2,2)

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Energy Properties

Formation Energy/atom

-0.81591

eV/atom

Energy/atom

-26.80310

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-26.8031

eV/atom

Volume/atom

16.40

Å³

c/a Ratio

0.6853

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0022

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 · 0.333

Element Family

5d-TM

Solute Fraction

0.667

Interstitial Fraction

0.111

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3108

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.8979

J/mol·K

Ω Parameter

0.9292

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.858%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3166

smaller = more stable mixing

VEC

4.111

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-24.761

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9455

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkzh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294129

Reference Citation

The crystal structure and related material properties of Hf3Nb2Ge3B were obtained from the Materials Project database (MP-ID: mp-3294129, 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_Hf3Nb2Ge3B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.92253850
_cell_length_b   7.92253911
_cell_length_c   5.42966131
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999332
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Nb2Ge3B
_chemical_formula_sum   'Hf6 Nb4 Ge6 B2'
_cell_volume   295.14277160
_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  0.75407441  0.75407441  0.25000000  1.0
  Hf  Hf1  1  0.24592559  0.00000000  0.25000000  1.0
  Hf  Hf2  1  0.00000000  0.24592559  0.25000000  1.0
  Hf  Hf3  1  0.24592559  0.24592559  0.75000000  1.0
  Hf  Hf4  1  0.75407441  1.00000000  0.75000000  1.0
  Hf  Hf5  1  1.00000000  0.75407441  0.75000000  1.0
  Nb  Nb6  1  0.66666700  0.33333300  0.50000000  1.0
  Nb  Nb7  1  0.33333300  0.66666700  0.50000000  1.0
  Nb  Nb8  1  0.33333300  0.66666700  0.00000000  1.0
  Nb  Nb9  1  0.66666700  0.33333300  0.00000000  1.0
  Ge  Ge10  1  0.39917708  0.39917708  0.25000000  1.0
  Ge  Ge11  1  0.60082292  1.00000000  0.25000000  1.0
  Ge  Ge12  1  1.00000000  0.60082292  0.25000000  1.0
  Ge  Ge13  1  0.60082292  0.60082292  0.75000000  1.0
  Ge  Ge14  1  0.39917708  0.00000000  0.75000000  1.0
  Ge  Ge15  1  0.00000000  0.39917708  0.75000000  1.0
  B  B16  1  0.00000000  0.00000000  0.50000000  1.0
  B  B17  1  0.00000000  0.00000000  0.00000000  1.0

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