Hf6TcSn6Rh5

高熵材料 HEA

MP-ID: mp-3294087 · Space group: P-6 (#174)

Materials Project API

Basic Information

Formula

Hf6TcSn6Rh5

MP-ID

mp-3294087

Elements

Sites

Density

11.9182

g/cm³

Volume

333.79

Å³

Cell a

7.5120

Cell b

7.5120

Cell c

6.8303

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6

Point Group

-6

Crystal System

Hexagonal

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
23.69	3.7560	5.4	(2,-1,-1,0)
27.42	3.2528	3.7	(2,0,-2,0)
35.53	2.5268	100.0	(2,-1,-1,2)
36.54	2.4589	11.4	(1,2,-3,0)
36.54	2.4589	22.8	(3,-1,-2,0)
38.21	2.3554	53.9	(2,0,-2,2)
41.65	2.1685	51.7	(3,0,-3,0)
45.45	1.9955	5.1	(1,2,-3,2)
45.45	1.9955	10.3	(3,-1,-2,2)
48.47	1.8780	1.0	(4,-2,-2,0)
50.59	1.8043	12.2	(4,-1,-3,0)
53.68	1.7076	15.4	(0,0,0,4)
55.87	1.6456	6.8	(2,2,-4,2)
55.87	1.6456	3.4	(4,-2,-2,2)
57.79	1.5954	9.9	(4,-1,-3,2)
62.20	1.4925	3.9	(5,-2,-3,0)
63.34	1.4684	3.0	(4,0,-4,2)
65.78	1.4196	1.1	(5,-1,-4,0)
66.69	1.4025	12.1	(3,-1,-2,4)
68.63	1.3676	27.7	(5,-2,-3,2)
70.15	1.3416	22.1	(3,0,-3,4)
72.04	1.3109	4.7	(5,-1,-4,2)
72.67	1.3011	2.8	(5,0,-5,0)
76.01	1.2520	2.8	(6,-3,-3,0)

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Energy Properties

Formation Energy/atom

-0.71290

eV/atom

Energy/atom

-32.15908

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-32.1591

eV/atom

Volume/atom

18.54

Å³

c/a Ratio

0.9093

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0027

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

Hf · 0.333

Element Family

5d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

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

0.8664

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.992%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3947

smaller = more stable mixing

VEC

5.444

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-21.093

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9008

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkxr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294087

Reference Citation

The crystal structure and related material properties of Hf6TcSn6Rh5 were obtained from the Materials Project database (MP-ID: mp-3294087, 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_Hf6TcSn6Rh5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.51195309
_cell_length_b   7.51195338
_cell_length_c   6.83031051
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999874
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf6TcSn6Rh5
_chemical_formula_sum   'Hf6 Tc1 Sn6 Rh5'
_cell_volume   333.79270104
_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  0.00781700  0.39451114  0.74588145  1.0
  Hf  Hf1  1  0.60548886  0.61330586  0.74588145  1.0
  Hf  Hf2  1  0.38669414  0.99218300  0.74588145  1.0
  Hf  Hf3  1  0.00576701  0.39382630  0.25409681  1.0
  Hf  Hf4  1  0.60617370  0.61194071  0.25409681  1.0
  Hf  Hf5  1  0.38805929  0.99423299  0.25409681  1.0
  Tc  Tc6  1  0.33333300  0.66666700  0.49904874  1.0
  Sn  Sn7  1  0.27446961  0.26957862  0.49996580  1.0
  Sn  Sn8  1  0.99510901  0.72553039  0.49996580  1.0
  Sn  Sn9  1  0.99626066  0.72138139  0.00009702  1.0
  Sn  Sn10  1  0.73042138  0.00489099  0.49996580  1.0
  Sn  Sn11  1  0.72512073  0.00373934  0.00009702  1.0
  Sn  Sn12  1  0.27861861  0.27487927  0.00009702  1.0
  Rh  Rh13  1  0.66666700  0.33333300  0.50371840  1.0
  Rh  Rh14  1  0.33333300  0.66666700  0.00158346  1.0
  Rh  Rh15  1  0.00000000  0.00000000  0.75442068  1.0
  Rh  Rh16  1  0.00000000  0.00000000  0.24553508  1.0
  Rh  Rh17  1  0.66666700  0.33333300  0.99556842  1.0

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