Hf6Tc5Ge6Os

High-Entropy Materials HEA

MP-ID: mp-3296103 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Hf6Tc5Ge6Os

MP-ID

mp-3296103

Elements

Sites

Density

12.1902

g/cm³

Volume

297.91

Å³

Cell a

7.0791

Cell b

6.8692

Cell c

7.8664

α Angle

115.88

β Angle

116.77

γ Angle

90.00

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
14.45	6.1314	1.1	(1,0,-1)
14.45	6.1279	3.9	(1,0,0)
14.46	6.1264	3.8	(0,0,1)
14.78	5.9922	3.4	(0,1,0)
14.79	5.9915	3.4	(0,1,-1)
17.99	4.9299	2.3	(1,1,-1)
17.99	4.9298	2.3	(1,-1,0)
23.15	3.8418	1.4	(1,-1,-1)
23.15	3.8414	1.3	(1,1,-2)
23.16	3.8401	1.2	(1,1,0)
23.17	3.8397	1.4	(1,-1,1)
25.16	3.5396	15.6	(2,0,-1)
25.17	3.5387	15.4	(1,0,-2)
25.18	3.5367	28.5	(1,0,1)
25.37	3.5108	1.1	(0,1,1)
25.37	3.5104	1.1	(0,1,-2)
25.94	3.4346	6.1	(0,2,-1)
29.13	3.0657	25.4	(2,0,-2)
29.15	3.0639	9.5	(2,0,0)
29.15	3.0632	9.6	(0,0,2)
29.82	2.9966	3.9	(1,-2,0)
29.82	2.9964	3.9	(1,2,-2)
29.82	2.9962	1.9	(1,2,-1)
29.82	2.9961	1.9	(0,2,0)

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Energy Properties

Formation Energy/atom

-0.76524

eV/atom

Energy/atom

-30.59573

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-30.5957

eV/atom

Volume/atom

16.55

Å³

c/a Ratio

1.1112

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0015

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

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2488

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.3825

J/mol·K

Ω Parameter

1.4708

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.215%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3279

smaller = more stable mixing

VEC

4.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-14.808

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9008

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnxf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296103

Reference Citation

The crystal structure and related material properties of Hf6Tc5Ge6Os were obtained from the Materials Project database (MP-ID: mp-3296103, 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_Hf6Tc5Ge6Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.07911486
_cell_length_b   6.86921230
_cell_length_c   7.86640035
_cell_angle_alpha   115.88150663
_cell_angle_beta   116.77460868
_cell_angle_gamma   89.99884429
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf6Tc5Ge6Os
_chemical_formula_sum   'Hf6 Tc5 Ge6 Os1'
_cell_volume   297.91248956
_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  0.24477100  0.45232200  0.40294100  1.0
  Hf  Hf1  1  0.84519600  0.54970300  0.59833500  1.0
  Hf  Hf2  1  0.64835600  0.74839400  0.99757600  1.0
  Hf  Hf3  1  0.64951700  0.24979500  0.99855700  1.0
  Hf  Hf4  1  0.84621500  0.04936400  0.59959800  1.0
  Hf  Hf5  1  0.24514400  0.95045000  0.40239300  1.0
  Tc  Tc6  1  0.99162200  0.00081100  0.00146700  1.0
  Tc  Tc7  1  0.98926100  0.49934200  0.99931500  1.0
  Tc  Tc8  1  0.50446400  0.62909900  0.25775800  1.0
  Tc  Tc9  1  0.24650400  0.37110100  0.74255100  1.0
  Tc  Tc10  1  0.24794400  0.87273900  0.74527900  1.0
  Ge  Ge11  1  0.24631500  0.25110800  0.99980500  1.0
  Ge  Ge12  1  0.24506800  0.74790500  0.99870500  1.0
  Ge  Ge13  1  0.58029300  0.83353800  0.66641400  1.0
  Ge  Ge14  1  0.91310500  0.16608500  0.33297700  1.0
  Ge  Ge15  1  0.91274900  0.66728500  0.33312100  1.0
  Ge  Ge16  1  0.57960600  0.33269100  0.66584700  1.0
  Os  Os17  1  0.50426800  0.12826900  0.25736200  1.0

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