Hf18CoRe8P

High-Entropy Materials HEA

MP-ID: mp-3292647 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Hf18CoRe8P

MP-ID

mp-3292647

Elements

Sites

Density

14.8598

g/cm³

Volume

535.53

Å³

Cell a

8.5038

Cell b

8.5038

Cell c

8.5513

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6m2

Point Group

-6m2

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
12.02	7.3645	25.4	(1,0,-1,0)
32.08	2.7902	17.9	(2,0,-2,2)
32.16	2.7835	12.4	(3,-1,-2,0)
33.72	2.6583	25.2	(1,0,-1,3)
33.87	2.6468	1.0	(3,-1,-2,1)
36.61	2.4548	17.0	(3,0,-3,0)
38.14	2.3595	71.2	(3,0,-3,1)
38.60	2.3327	100.0	(3,-1,-2,2)
40.00	2.2540	45.3	(2,0,-2,3)
42.28	2.1378	16.4	(0,0,0,4)
42.46	2.1289	4.1	(3,0,-3,2)
42.52	2.1260	22.1	(4,-2,-2,0)
44.11	2.0531	3.0	(1,0,-1,4)
45.67	1.9867	5.0	(4,-1,-3,1)
47.78	1.9036	6.4	(4,-2,-2,2)
48.97	1.8601	1.7	(3,0,-3,3)
49.29	1.8488	3.6	(2,0,-2,4)
55.13	1.6659	1.2	(1,0,-1,5)
55.33	1.6603	1.7	(4,-1,-3,3)
57.13	1.6122	2.7	(3,0,-3,4)
58.43	1.5794	1.7	(5,-1,-4,1)
58.43	1.5794	1.7	(5,-4,-1,1)
58.76	1.5713	1.8	(5,-2,-3,2)
59.60	1.5511	2.1	(2,0,-2,5)

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Energy Properties

Formation Energy/atom

-0.44719

eV/atom

Energy/atom

-45.24171

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-45.2417

eV/atom

Volume/atom

19.13

Å³

c/a Ratio

1.0056

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.1072

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000200

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Hf · 0.643

Element Family

5d-TM

Solute Fraction

0.357

Interstitial Fraction

0.036

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8800

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.3162

J/mol·K

Ω Parameter

0.5099

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.953%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3050

smaller = more stable mixing

VEC

5.071

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-38.365

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6348

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfiuh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292647

Reference Citation

The crystal structure and related material properties of Hf18CoRe8P were obtained from the Materials Project database (MP-ID: mp-3292647, 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_Hf18CoRe8P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.50378147
_cell_length_b   8.50378133
_cell_length_c   8.55129202
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999672
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf18CoRe8P
_chemical_formula_sum   'Hf18 Co1 Re8 P1'
_cell_volume   535.53339610
_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  0.19448595  0.80551405  0.45022968  1.0
  Hf  Hf1  1  0.19448595  0.38897291  0.45022968  1.0
  Hf  Hf2  1  0.61102709  0.80551405  0.45022968  1.0
  Hf  Hf3  1  0.80017738  0.19982262  0.55788059  1.0
  Hf  Hf4  1  0.80017738  0.60035375  0.55788059  1.0
  Hf  Hf5  1  0.39964625  0.19982262  0.55788059  1.0
  Hf  Hf6  1  0.80017738  0.19982262  0.94211941  1.0
  Hf  Hf7  1  0.80017738  0.60035375  0.94211941  1.0
  Hf  Hf8  1  0.39964625  0.19982262  0.94211941  1.0
  Hf  Hf9  1  0.19448595  0.80551405  0.04977032  1.0
  Hf  Hf10  1  0.19448595  0.38897291  0.04977032  1.0
  Hf  Hf11  1  0.61102709  0.80551405  0.04977032  1.0
  Hf  Hf12  1  0.54148379  0.45851621  0.25000000  1.0
  Hf  Hf13  1  0.54148379  0.08296757  0.25000000  1.0
  Hf  Hf14  1  0.91703243  0.45851621  0.25000000  1.0
  Hf  Hf15  1  0.45890264  0.54109736  0.75000000  1.0
  Hf  Hf16  1  0.45890264  0.91780627  0.75000000  1.0
  Hf  Hf17  1  0.08219373  0.54109736  0.75000000  1.0
  Co  Co18  1  0.66666700  0.33333300  0.75000000  1.0
  Re  Re19  1  0.89001251  0.10998749  0.25000000  1.0
  Re  Re20  1  0.89001251  0.78002601  0.25000000  1.0
  Re  Re21  1  0.21997399  0.10998749  0.25000000  1.0
  Re  Re22  1  0.11053970  0.88946030  0.75000000  1.0
  Re  Re23  1  0.11053970  0.22107840  0.75000000  1.0
  Re  Re24  1  0.77892160  0.88946030  0.75000000  1.0
  Re  Re25  1  0.00000000  0.00000000  0.50100680  1.0
  Re  Re26  1  0.00000000  0.00000000  0.99899320  1.0
  P  P27  1  0.33333300  0.66666700  0.25000000  1.0

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