Hf4GaTc7

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3293691 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

Hf4GaTc7

MP-ID

mp-3293691

Elements

Sites

Density

12.2541

g/cm³

Volume

199.15

Å³

Cell a

5.1753

Cell b

5.1753

Cell c

8.5859

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-3m1

Point Group

-3m

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
19.81	4.4819	2.4	(1,0,-1,0)
19.81	4.4819	1.2	(1,-1,0,0)
22.38	3.9732	2.3	(1,0,-1,1)
28.80	3.1002	6.9	(1,0,-1,2)
34.67	2.5877	48.0	(2,-1,-1,0)
37.28	2.4121	100.0	(1,0,-1,3)
40.24	2.2410	10.6	(2,0,-2,0)
40.24	2.2410	5.3	(2,-2,0,0)
40.71	2.2162	32.3	(1,1,-2,2)
40.71	2.2162	64.6	(2,-1,-1,2)
41.65	2.1683	49.2	(2,0,-2,1)
41.65	2.1683	24.6	(2,-2,0,1)
42.10	2.1465	10.4	(0,0,0,4)
45.67	1.9866	3.5	(2,0,-2,2)
45.67	1.9866	1.8	(2,-2,0,2)
46.93	1.9359	7.2	(1,0,-1,4)
57.47	1.6035	6.1	(1,0,-1,5)
58.58	1.5758	1.3	(2,1,-3,2)
58.58	1.5758	1.3	(3,-1,-2,2)
58.58	1.5758	1.3	(3,-2,-1,2)
62.13	1.4940	6.0	(3,0,-3,0)
62.13	1.4940	3.0	(3,-3,0,0)
63.85	1.4578	18.9	(2,1,-3,3)
63.85	1.4578	18.9	(3,-1,-2,3)

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Energy Properties

Formation Energy/atom

-0.45196

eV/atom

Energy/atom

-31.60205

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-31.6021

eV/atom

Volume/atom

16.60

Å³

c/a Ratio

1.6590

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0019

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tc · 0.583

Element Family

4d-TM

Solute Fraction

0.417

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8877

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.3803

J/mol·K

Ω Parameter

10.2329

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.912%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2786

smaller = more stable mixing

VEC

4.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.643

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8080

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkil

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293691

Reference Citation

The crystal structure and related material properties of Hf4GaTc7 were obtained from the Materials Project database (MP-ID: mp-3293691, 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_Hf4GaTc7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17530248
_cell_length_b   5.17530288
_cell_length_c   8.58593765
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99998497
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf4GaTc7
_chemical_formula_sum   'Hf4 Ga1 Tc7'
_cell_volume   199.15441457
_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  0.33333300  0.66666700  0.43177449  1.0
  Hf  Hf1  1  0.66666700  0.33333300  0.56822551  1.0
  Hf  Hf2  1  0.66666700  0.33333300  0.93628849  1.0
  Hf  Hf3  1  0.33333300  0.66666700  0.06371151  1.0
  Ga  Ga4  1  0.00000000  0.00000000  0.50000000  1.0
  Tc  Tc5  1  0.00000000  0.00000000  0.00000000  1.0
  Tc  Tc6  1  0.82862498  0.17137502  0.25076299  1.0
  Tc  Tc7  1  0.82862498  0.65724895  0.25076299  1.0
  Tc  Tc8  1  0.34275105  0.17137502  0.25076299  1.0
  Tc  Tc9  1  0.17137502  0.82862498  0.74923701  1.0
  Tc  Tc10  1  0.17137502  0.34275105  0.74923701  1.0
  Tc  Tc11  1  0.65724895  0.82862498  0.74923701  1.0

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