Hf4Ta4Re3W

高熵材料 HEA

MP-ID: mp-3293598 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Hf4Ta4Re3W

MP-ID

mp-3293598

Elements

Sites

Density

16.2356

g/cm³

Volume

222.99

Å³

Cell a

5.4021

Cell b

5.3842

Cell c

8.8329

α Angle

90.00

β Angle

90.00

γ Angle

119.78

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
18.93	4.6887	5.2	(1,0,0)
18.99	4.6732	5.5	(0,1,0)
19.02	4.6653	4.3	(1,-1,0)
20.11	4.4165	9.8	(0,0,2)
21.46	4.1414	3.3	(1,0,1)
21.51	4.1307	3.1	(0,1,1)
21.54	4.1253	3.2	(1,-1,1)
33.11	2.7056	25.9	(1,1,0)
33.17	2.7010	25.6	(2,-1,0)
33.28	2.6921	25.3	(1,-2,0)
36.02	2.4935	68.1	(1,0,3)
36.05	2.4911	66.9	(0,1,3)
36.07	2.4899	67.4	(1,-1,3)
38.40	2.3444	10.2	(2,0,0)
38.53	2.3366	9.8	(0,2,0)
38.60	2.3327	11.1	(2,-2,0)
39.04	2.3071	99.4	(1,1,2)
39.09	2.3042	100.0	(2,-1,2)
39.19	2.2987	99.4	(1,-2,2)
39.78	2.2659	89.2	(2,0,1)
39.91	2.2589	89.3	(0,2,1)
39.98	2.2554	84.9	(2,-2,1)
40.87	2.2082	62.7	(0,0,4)
43.71	2.0707	20.0	(2,0,2)

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Energy Properties

Formation Energy/atom

-0.30997

eV/atom

Energy/atom

-48.94102

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-48.9410

eV/atom

Volume/atom

18.58

Å³

c/a Ratio

1.6351

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

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

1.2861

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6923

J/mol·K

Ω Parameter

2.6536

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.004%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3224

smaller = more stable mixing

VEC

5.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.510

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9277

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkew

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293598

Reference Citation

The crystal structure and related material properties of Hf4Ta4Re3W were obtained from the Materials Project database (MP-ID: mp-3293598, 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_Hf4Ta4Re3W
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.40206119
_cell_length_b   5.38419289
_cell_length_c   8.83292711
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.77894973
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf4Ta4Re3W
_chemical_formula_sum   'Hf4 Ta4 Re3 W1'
_cell_volume   222.98643954
_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  0.33193908  0.66571029  0.06378479  1.0
  Hf  Hf1  1  0.66618789  0.33296444  0.56078393  1.0
  Hf  Hf2  1  0.66618789  0.33296444  0.93921607  1.0
  Hf  Hf3  1  0.33193908  0.66571029  0.43621521  1.0
  Ta  Ta4  1  0.00838840  0.01093001  0.00182465  1.0
  Ta  Ta5  1  0.00838840  0.01093001  0.49817535  1.0
  Ta  Ta6  1  0.82815573  0.65529641  0.25000000  1.0
  Ta  Ta7  1  0.65708881  0.82846708  0.75000000  1.0
  Re  Re8  1  0.34266611  0.16558829  0.25000000  1.0
  Re  Re9  1  0.82541350  0.16542103  0.25000000  1.0
  Re  Re10  1  0.16691311  0.33955756  0.75000000  1.0
  W  W11  1  0.16673101  0.82645914  0.75000000  1.0

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