Hf2Nb2GeP

High-Entropy Materials HEA

MP-ID: mp-3294839 · Space group: Pmc2_1 (#26)

Materials Project API

Basic Information

Formula

Hf2Nb2GeP

MP-ID

mp-3294839

Elements

Sites

Density

10.2259

g/cm³

Volume

209.93

Å³

Cell a

3.5699

Cell b

6.9540

Cell c

8.4565

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmc2_1

Point Group

mm2

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
10.46	8.4565	1.2	(0,0,1)
16.50	5.3712	5.9	(0,1,1)
21.01	4.2283	1.6	(0,0,2)
24.64	3.6128	4.3	(0,1,2)
25.62	3.4770	11.0	(0,2,0)
27.11	3.2889	14.1	(1,0,1)
27.74	3.2158	5.3	(0,2,1)
33.36	2.6856	8.3	(0,2,2)
34.33	2.6124	54.2	(0,1,3)
35.35	2.5394	100.0	(1,1,2)
36.06	2.4908	38.1	(1,2,0)
37.65	2.3893	70.8	(1,2,1)
40.35	2.2355	19.2	(0,3,1)
40.79	2.2123	9.4	(1,0,3)
41.23	2.1897	5.4	(0,2,3)
42.10	2.1461	1.4	(1,2,2)
42.77	2.1141	6.8	(0,0,4)
42.90	2.1082	22.6	(1,1,3)
44.58	2.0326	24.7	(0,3,2)
44.81	2.0227	2.3	(0,1,4)
48.79	1.8665	1.6	(1,2,3)
51.01	1.7904	4.9	(0,3,3)
51.18	1.7850	23.8	(2,0,0)
51.75	1.7664	2.4	(1,3,2)

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Energy Properties

Formation Energy/atom

-0.92440

eV/atom

Energy/atom

-28.03190

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.0319

eV/atom

Volume/atom

17.49

Å³

c/a Ratio

2.3688

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0005

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

Hf · 0.333

Element Family

5d-TM

Solute Fraction

0.667

Interstitial Fraction

0.167

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3297

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0548

J/mol·K

Ω Parameter

0.8460

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.685%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3340

smaller = more stable mixing

VEC

4.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-26.224

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9591

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmap

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294839

Reference Citation

The crystal structure and related material properties of Hf2Nb2GeP were obtained from the Materials Project database (MP-ID: mp-3294839, 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_Hf2Nb2GeP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.56994262
_cell_length_b   6.95396791
_cell_length_c   8.45649596
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2Nb2GeP
_chemical_formula_sum   'Hf4 Nb4 Ge2 P2'
_cell_volume   209.93476512
_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  0.25000000  0.03777216  0.66958511  1.0
  Hf  Hf1  1  0.25000000  0.53777216  0.83041489  1.0
  Hf  Hf2  1  0.75000000  0.45811130  0.16109819  1.0
  Hf  Hf3  1  0.75000000  0.95811130  0.33890181  1.0
  Nb  Nb4  1  0.75000000  0.86453209  0.93377494  1.0
  Nb  Nb5  1  0.25000000  0.63842861  0.44667983  1.0
  Nb  Nb6  1  0.75000000  0.36453209  0.56622506  1.0
  Nb  Nb7  1  0.25000000  0.13842861  0.05332017  1.0
  Ge  Ge8  1  0.25000000  0.25757693  0.35670550  1.0
  Ge  Ge9  1  0.25000000  0.75757693  0.14329450  1.0
  P  P10  1  0.75000000  0.74357891  0.64222409  1.0
  P  P11  1  0.75000000  0.24357891  0.85777591  1.0

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