Hf2Nb3Ge4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-672696 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

Hf2Nb3Ge4

MP-ID

mp-672696

Elements

Sites

Density

9.8490

g/cm³

Volume

624.67

Å³

Cell a

6.8038

Cell b

6.9489

Cell c

13.2124

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

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
13.40	6.6062	1.1	(0,0,2)
14.40	6.1502	5.1	(0,1,1)
18.25	4.8615	1.6	(1,1,0)
23.92	3.7199	15.7	(0,1,3)
25.64	3.4745	1.9	(0,2,0)
26.20	3.4019	4.2	(2,0,0)
26.99	3.3031	2.1	(0,0,4)
29.04	3.0751	1.2	(0,2,2)
29.23	3.0554	4.4	(2,1,0)
29.53	3.0245	3.2	(2,0,2)
29.65	3.0128	13.0	(1,2,1)
30.02	2.9769	13.4	(2,1,1)
32.28	2.7732	2.6	(2,1,2)
32.78	2.7321	4.9	(1,1,4)
33.28	2.6923	1.3	(2,0,3)
35.45	2.5319	100.0	(1,2,3)
35.77	2.5104	98.5	(2,1,3)
36.37	2.4699	6.9	(0,1,5)
36.98	2.4308	16.1	(2,2,0)
37.57	2.3939	30.6	(0,2,4)
37.63	2.3906	12.2	(2,2,1)
37.97	2.3698	11.7	(2,0,4)
38.79	2.3217	15.9	(1,1,5)
39.50	2.2815	2.2	(0,3,1)

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Energy Properties

Formation Energy/atom

-0.63168

eV/atom

Energy/atom

-8.26617

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.1327

eV/atom

Volume/atom

17.35

Å³

c/a Ratio

1.9419

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ge · 0.444

Element Family

PostTransition-Noble

Solute Fraction

0.556

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0609

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8200

J/mol·K

Ω Parameter

1.2398

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.930%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2852

smaller = more stable mixing

VEC

4.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-14.313

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9656

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.482

Family

Ge-rich Multi-Component

Matrix Element

Ge · 0.444

Related Tasks

Related computation task IDs (3)

aaacbtne aaadunri aaagaaag

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-672696

Reference Citation

The crystal structure and related material properties of Hf2Nb3Ge4 were obtained from the Materials Project database (MP-ID: mp-672696, 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_Hf2Nb3Ge4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.80382826
_cell_length_b   6.94891919
_cell_length_c   13.21238047
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2Nb3Ge4
_chemical_formula_sum   'Hf8 Nb12 Ge16'
_cell_volume   624.67147582
_cell_formula_units_Z   4
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  0.48804819  0.67547666  0.59097715  1.0
  Hf  Hf1  1  0.98804819  0.82452334  0.90902285  1.0
  Hf  Hf2  1  0.51195181  0.32452334  0.09097715  1.0
  Hf  Hf3  1  0.01195181  0.17547666  0.40902285  1.0
  Hf  Hf4  1  0.51195181  0.32452334  0.40902285  1.0
  Hf  Hf5  1  0.01195181  0.17547666  0.09097715  1.0
  Hf  Hf6  1  0.48804819  0.67547666  0.90902285  1.0
  Hf  Hf7  1  0.98804819  0.82452334  0.59097715  1.0
  Nb  Nb8  1  0.65839065  0.16608187  0.62405800  1.0
  Nb  Nb9  1  0.15839065  0.33391813  0.87594200  1.0
  Nb  Nb10  1  0.34160935  0.83391813  0.12405800  1.0
  Nb  Nb11  1  0.84160935  0.66608187  0.37594200  1.0
  Nb  Nb12  1  0.34160935  0.83391813  0.37594200  1.0
  Nb  Nb13  1  0.84160935  0.66608187  0.12405800  1.0
  Nb  Nb14  1  0.65839065  0.16608187  0.87594200  1.0
  Nb  Nb15  1  0.15839065  0.33391813  0.62405800  1.0
  Nb  Nb16  1  0.83457334  0.49355149  0.75000000  1.0
  Nb  Nb17  1  0.33457334  0.00644851  0.75000000  1.0
  Nb  Nb18  1  0.16542666  0.50644851  0.25000000  1.0
  Nb  Nb19  1  0.66542666  0.99355149  0.25000000  1.0
  Ge  Ge20  1  0.68416701  0.96159224  0.46007913  1.0
  Ge  Ge21  1  0.18416701  0.53840776  0.03992087  1.0
  Ge  Ge22  1  0.31583299  0.03840776  0.96007913  1.0
  Ge  Ge23  1  0.81583299  0.46159224  0.53992087  1.0
  Ge  Ge24  1  0.31583299  0.03840776  0.53992087  1.0
  Ge  Ge25  1  0.81583299  0.46159224  0.96007913  1.0
  Ge  Ge26  1  0.68416701  0.96159224  0.03992087  1.0
  Ge  Ge27  1  0.18416701  0.53840776  0.46007913  1.0
  Ge  Ge28  1  0.46026306  0.38893161  0.75000000  1.0
  Ge  Ge29  1  0.96026306  0.11106839  0.75000000  1.0
  Ge  Ge30  1  0.53973694  0.61106839  0.25000000  1.0
  Ge  Ge31  1  0.03973694  0.88893161  0.25000000  1.0
  Ge  Ge32  1  0.69300170  0.84915696  0.75000000  1.0
  Ge  Ge33  1  0.19300170  0.65084304  0.75000000  1.0
  Ge  Ge34  1  0.30699830  0.15084304  0.25000000  1.0
  Ge  Ge35  1  0.80699830  0.34915696  0.25000000  1.0

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