Ta6Fe6Ge

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3296009 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Ta6Fe6Ge

MP-ID

mp-3296009

Elements

Sites

Density

13.2765

g/cm³

Volume

186.79

Å³

Cell a

4.8752

Cell b

4.8752

Cell c

9.5010

α Angle

75.13

β Angle

75.13

γ Angle

60.00

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
9.75	9.0745	11.2	(0,0,1)
19.57	4.5372	19.5	(0,0,2)
21.30	4.1722	7.4	(1,1,1)
21.30	4.1722	14.7	(1,0,0)
24.82	3.5878	10.8	(1,1,2)
26.72	3.3365	4.7	(1,1,-1)
29.53	3.0248	1.2	(0,0,3)
33.83	2.6495	8.7	(1,1,-2)
33.83	2.6495	4.4	(1,0,3)
36.87	2.4376	100.0	(2,1,1)
36.87	2.4376	50.0	(1,-1,0)
38.23	2.3542	8.1	(2,1,2)
39.38	2.2880	31.7	(1,1,4)
39.38	2.2880	63.4	(1,0,-3)
39.73	2.2686	11.4	(0,0,4)
42.08	2.1473	74.5	(2,1,3)
42.08	2.1473	37.3	(1,-1,2)
42.33	2.1351	84.6	(1,1,-3)
42.97	2.1047	32.4	(2,2,1)
43.38	2.0861	1.4	(2,2,2)
43.38	2.0861	2.8	(2,0,0)
44.96	2.0163	18.9	(2,2,0)
46.12	1.9683	8.1	(2,2,3)
46.12	1.9683	16.1	(2,0,-1)

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Energy Properties

Formation Energy/atom

-0.15718

eV/atom

Energy/atom

-30.30359

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-30.3036

eV/atom

Volume/atom

14.37

Å³

c/a Ratio

1.9488

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

11.2752

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.060360

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ta · 0.462

Element Family

5d-TM

Solute Fraction

0.538

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9110

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.5742

J/mol·K

Ω Parameter

1.4757

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.432%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1833

smaller = more stable mixing

VEC

6.308

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.562

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8292

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfntp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296009

Reference Citation

The crystal structure and related material properties of Ta6Fe6Ge were obtained from the Materials Project database (MP-ID: mp-3296009, 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_Ta6Fe6Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.87523057
_cell_length_b   4.87523042
_cell_length_c   9.50098476
_cell_angle_alpha   75.13368733
_cell_angle_beta   75.13368999
_cell_angle_gamma   59.99998783
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta6Fe6Ge
_chemical_formula_sum   'Ta6 Fe6 Ge1'
_cell_volume   186.78515764
_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
  Ta  Ta0  1  0.83224113  0.83224113  0.50327661  1.0
  Ta  Ta1  1  0.16775887  0.16775887  0.49672339  1.0
  Ta  Ta2  1  0.65094226  0.65094226  0.04717422  1.0
  Ta  Ta3  1  0.34905774  0.34905774  0.95282578  1.0
  Ta  Ta4  1  0.54814246  0.54814246  0.35557161  1.0
  Ta  Ta5  1  0.45185754  0.45185754  0.64442839  1.0
  Fe  Fe6  1  0.90651926  0.90651926  0.77331530  1.0
  Fe  Fe7  1  0.41364517  0.90651926  0.77331530  1.0
  Fe  Fe8  1  0.90651926  0.41364517  0.77331530  1.0
  Fe  Fe9  1  0.09348074  0.09348074  0.22668470  1.0
  Fe  Fe10  1  0.58635483  0.09348074  0.22668470  1.0
  Fe  Fe11  1  0.09348074  0.58635483  0.22668470  1.0
  Ge  Ge12  1  0.00000000  0.00000000  0.00000000  1.0

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