Hf8TaTi11Ge16

高熵材料 HEA

MP-ID: mp-3294434 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Hf8TaTi11Ge16

MP-ID

mp-3294434

Elements

Sites

Density

9.0728

g/cm³

Volume

603.55

Å³

Cell a

6.7652

Cell b

6.8687

Cell c

12.9883

α Angle

90.00

β Angle

90.00

γ Angle

90.03

Space Group

Point Group

Crystal System

Monoclinic

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
6.81	12.9883	10.0	(0,0,1)
12.89	6.8687	2.7	(0,1,0)
13.09	6.7652	2.6	(1,0,0)
13.64	6.4941	2.2	(0,0,2)
14.59	6.0719	52.6	(0,1,1)
14.76	6.0001	3.9	(1,0,1)
18.40	4.8212	6.7	(1,-1,0)
18.41	4.8186	6.6	(1,1,0)
18.80	4.7189	2.2	(0,1,2)
18.94	4.6850	2.1	(1,0,2)
20.51	4.3294	1.0	(0,0,3)
22.97	3.8711	1.3	(1,-1,2)
22.98	3.8697	1.3	(1,1,2)
24.30	3.6626	60.9	(0,1,3)
24.41	3.6466	1.2	(1,0,3)
25.94	3.4344	1.8	(0,2,0)
26.35	3.3826	16.5	(2,0,0)
26.85	3.3203	1.0	(0,2,1)
27.24	3.2734	2.0	(2,0,1)
27.69	3.2212	1.7	(1,-1,3)
27.70	3.2205	1.9	(1,1,3)
29.15	3.0630	1.6	(1,-2,0)
29.17	3.0617	3.1	(1,2,0)
29.78	3.0000	5.0	(2,0,2)

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Energy Properties

Formation Energy/atom

-0.80705

eV/atom

Energy/atom

-22.30900

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.3090

eV/atom

Volume/atom

16.77

Å³

c/a Ratio

1.9199

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0142

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Shared across all datasets

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

HEA

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1565

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.6149

J/mol·K

Ω Parameter

0.7582

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.014%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2952

smaller = more stable mixing

VEC

4.028

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-22.568

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8342

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflla

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294434

Reference Citation

The crystal structure and related material properties of Hf8TaTi11Ge16 were obtained from the Materials Project database (MP-ID: mp-3294434, 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_Hf8TaTi11Ge16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.76523869
_cell_length_b   6.86871485
_cell_length_c   12.98827220
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.03048785
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf8TaTi11Ge16
_chemical_formula_sum   'Hf8 Ta1 Ti11 Ge16'
_cell_volume   603.54538221
_cell_formula_units_Z   1
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  0.48979637  0.67551306  0.59377378  1.0
  Hf  Hf1  1  0.99036612  0.82435376  0.90611025  1.0
  Hf  Hf2  1  0.51141603  0.32343576  0.09428116  1.0
  Hf  Hf3  1  0.00972173  0.17439836  0.40542972  1.0
  Hf  Hf4  1  0.51141603  0.32343576  0.40571884  1.0
  Hf  Hf5  1  0.00972173  0.17439836  0.09457028  1.0
  Hf  Hf6  1  0.48979637  0.67551306  0.90622622  1.0
  Hf  Hf7  1  0.99036612  0.82435376  0.59388975  1.0
  Ta  Ta8  1  0.67204828  0.99615805  0.25000000  1.0
  Ti  Ti9  1  0.65501451  0.16797178  0.62630184  1.0
  Ti  Ti10  1  0.15419433  0.33273725  0.87428851  1.0
  Ti  Ti11  1  0.34586573  0.83301862  0.12493456  1.0
  Ti  Ti12  1  0.84335318  0.66856290  0.37507053  1.0
  Ti  Ti13  1  0.34586573  0.83301862  0.37506544  1.0
  Ti  Ti14  1  0.84335318  0.66856290  0.12492947  1.0
  Ti  Ti15  1  0.65501451  0.16797178  0.87369816  1.0
  Ti  Ti16  1  0.15419433  0.33273725  0.62571149  1.0
  Ti  Ti17  1  0.82830337  0.49634056  0.75000000  1.0
  Ti  Ti18  1  0.32867239  0.00288559  0.75000000  1.0
  Ti  Ti19  1  0.17175145  0.50429798  0.25000000  1.0
  Ge  Ge20  1  0.68483601  0.95946623  0.46175725  1.0
  Ge  Ge21  1  0.18462620  0.53966795  0.04043582  1.0
  Ge  Ge22  1  0.31543993  0.04072293  0.95934252  1.0
  Ge  Ge23  1  0.81550036  0.45923329  0.54028839  1.0
  Ge  Ge24  1  0.31543993  0.04072293  0.54065748  1.0
  Ge  Ge25  1  0.81550036  0.45923329  0.95971161  1.0
  Ge  Ge26  1  0.68483601  0.95946623  0.03824275  1.0
  Ge  Ge27  1  0.18462620  0.53966795  0.45956418  1.0
  Ge  Ge28  1  0.45667575  0.38026089  0.75000000  1.0
  Ge  Ge29  1  0.95763995  0.11958677  0.75000000  1.0
  Ge  Ge30  1  0.54110506  0.61814058  0.25000000  1.0
  Ge  Ge31  1  0.04592496  0.87763700  0.25000000  1.0
  Ge  Ge32  1  0.68762437  0.85550474  0.75000000  1.0
  Ge  Ge33  1  0.18737321  0.64393573  0.75000000  1.0
  Ge  Ge34  1  0.30816795  0.14614116  0.25000000  1.0
  Ge  Ge35  1  0.81445120  0.36095015  0.25000000  1.0

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