Hf7Ta3(Ge3C)2

High-Entropy Materials HEA

MP-ID: mp-3296510 · Space group: P312 (#149)

Materials Project API

Basic Information

Formula

Hf7Ta3(Ge3C)2

MP-ID

mp-3296510

Elements

Sites

Density

12.7975

g/cm³

Volume

292.23

Å³

Cell a

7.8316

Cell b

7.8316

Cell c

5.5015

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P312

Point Group

Crystal System

Trigonal

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
22.71	3.9158	7.2	(1,1,-2,0)
22.71	3.9158	3.6	(2,-1,-1,0)
26.28	3.3912	5.7	(0,2,-2,0)
26.28	3.3912	11.4	(2,0,-2,0)
27.97	3.1902	18.2	(2,-1,-1,1)
32.55	2.7508	12.3	(0,0,0,2)
35.00	2.5635	62.3	(3,-1,-2,0)
35.21	2.5491	43.0	(1,0,-1,2)
38.75	2.3236	46.9	(2,-3,1,1)
38.75	2.3236	93.8	(3,-1,-2,1)
39.88	2.2608	27.7	(3,-3,0,0)
39.88	2.2608	13.8	(3,0,-3,0)
40.06	2.2509	100.0	(2,-1,-1,2)
42.31	2.1363	4.1	(2,0,-2,2)
46.38	1.9579	2.1	(2,2,-4,0)
46.38	1.9579	1.0	(4,-2,-2,0)
48.39	1.8811	3.3	(4,-1,-3,0)
49.41	1.8446	5.3	(2,2,-4,1)
49.41	1.8446	2.7	(4,-2,-2,1)
51.33	1.7799	1.4	(4,-1,-3,1)
52.38	1.7466	4.7	(3,0,-3,2)
54.09	1.6956	3.5	(4,-4,0,0)
54.09	1.6956	1.7	(4,0,-4,0)
55.32	1.6607	2.9	(2,-1,-1,3)

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Energy Properties

Formation Energy/atom

-0.82408

eV/atom

Energy/atom

-32.21085

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-32.2109

eV/atom

Volume/atom

16.23

Å³

c/a Ratio

0.7025

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

Hf · 0.389

Element Family

5d-TM

Solute Fraction

0.611

Interstitial Fraction

0.111

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2763

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6108

J/mol·K

Ω Parameter

0.5547

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.684%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4256

smaller = more stable mixing

VEC

4.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-44.983

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfomw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296510

Reference Citation

The crystal structure and related material properties of Hf7Ta3(Ge3C)2 were obtained from the Materials Project database (MP-ID: mp-3296510, 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_Hf7Ta3(Ge3C)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.83162864
_cell_length_b   7.83162963
_cell_length_c   5.50152553
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999994
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf7Ta3(Ge3C)2
_chemical_formula_sum   'Hf7 Ta3 Ge6 C2'
_cell_volume   292.22541983
_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  0.66666700  0.33333300  0.00000000  1.0
  Hf  Hf1  1  0.76597273  0.99943702  0.74977594  1.0
  Hf  Hf2  1  0.76597273  0.76653471  0.25022406  1.0
  Hf  Hf3  1  0.00056298  0.23402727  0.25022406  1.0
  Hf  Hf4  1  0.00056298  0.76653471  0.74977594  1.0
  Hf  Hf5  1  0.23346529  0.23402727  0.74977594  1.0
  Hf  Hf6  1  0.23346529  0.99943702  0.25022406  1.0
  Ta  Ta7  1  0.33333300  0.66666700  0.50000000  1.0
  Ta  Ta8  1  0.66666700  0.33333300  0.50000000  1.0
  Ta  Ta9  1  0.33333300  0.66666700  0.00000000  1.0
  Ge  Ge10  1  0.40470484  0.99837009  0.74567748  1.0
  Ge  Ge11  1  0.40470484  0.40633574  0.25432252  1.0
  Ge  Ge12  1  0.00162991  0.59529516  0.25432252  1.0
  Ge  Ge13  1  0.00162991  0.40633574  0.74567748  1.0
  Ge  Ge14  1  0.59366426  0.59529516  0.74567748  1.0
  Ge  Ge15  1  0.59366426  0.99837009  0.25432252  1.0
  C  C16  1  0.00000000  0.00000000  0.50000000  1.0
  C  C17  1  0.00000000  0.00000000  0.00000000  1.0

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