Hf18CoCuMo8

高熵材料 HEA

MP-ID: mp-3293506 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Hf18CoCuMo8

MP-ID

mp-3293506

Elements

Sites

Density

12.4735

g/cm³

Volume

546.19

Å³

Cell a

8.6622

Cell b

8.6622

Cell c

8.4054

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

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
20.51	4.3311	3.8	(2,-1,-1,0)
20.51	4.3311	1.9	(1,-2,1,0)
23.72	3.7509	1.2	(2,0,-2,0)
24.28	3.6665	5.2	(1,0,-1,2)
26.01	3.4253	1.2	(2,-2,0,1)
31.55	2.8354	28.1	(3,-1,-2,0)
31.55	2.8354	14.1	(2,-3,1,0)
31.98	2.7984	50.9	(2,0,-2,2)
31.98	2.7984	25.5	(0,2,-2,2)
33.35	2.6866	6.3	(3,-1,-2,1)
33.35	2.6866	12.6	(3,-2,-1,1)
34.16	2.6247	67.7	(1,0,-1,3)
35.91	2.5006	15.1	(3,0,-3,0)
35.91	2.5006	30.3	(3,-3,0,0)
37.53	2.3968	49.6	(3,0,-3,1)
37.53	2.3968	99.3	(3,-3,0,1)
38.29	2.3505	100.0	(3,-1,-2,2)
38.29	2.3505	100.0	(2,-3,1,2)
40.17	2.2447	99.6	(2,0,-2,3)
41.71	2.1656	33.8	(4,-2,-2,0)
41.71	2.1656	16.9	(2,-4,2,0)
43.05	2.1013	23.9	(0,0,0,4)
44.88	2.0196	1.5	(4,-3,-1,1)
45.51	1.9929	2.8	(3,-1,-2,3)

Get direct link

Energy Properties

Formation Energy/atom

-0.15041

eV/atom

Energy/atom

-37.48549

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-37.4855

eV/atom

Volume/atom

19.51

Å³

c/a Ratio

0.9704

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0009

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 · 0.643

Element Family

5d-TM

Solute Fraction

0.357

Interstitial Fraction

0.000

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

1.1609

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.415%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3916

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-16.071

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6348

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkbi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293506

Reference Citation

The crystal structure and related material properties of Hf18CoCuMo8 were obtained from the Materials Project database (MP-ID: mp-3293506, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Hf18CoCuMo8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.66221207
_cell_length_b   8.66220995
_cell_length_c   8.40536603
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999296
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf18CoCuMo8
_chemical_formula_sum   'Hf18 Co1 Cu1 Mo8'
_cell_volume   546.19134096
_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  0.20241892  0.79758108  0.44055323  1.0
  Hf  Hf1  1  0.20241892  0.40483883  0.44055323  1.0
  Hf  Hf2  1  0.59516117  0.79758108  0.44055323  1.0
  Hf  Hf3  1  0.80188852  0.19811148  0.55487856  1.0
  Hf  Hf4  1  0.80188852  0.60377605  0.55487856  1.0
  Hf  Hf5  1  0.39622395  0.19811148  0.55487856  1.0
  Hf  Hf6  1  0.80188852  0.19811148  0.94512144  1.0
  Hf  Hf7  1  0.80188852  0.60377605  0.94512144  1.0
  Hf  Hf8  1  0.39622395  0.19811148  0.94512144  1.0
  Hf  Hf9  1  0.20241892  0.79758108  0.05944677  1.0
  Hf  Hf10  1  0.20241892  0.40483883  0.05944677  1.0
  Hf  Hf11  1  0.59516117  0.79758108  0.05944677  1.0
  Hf  Hf12  1  0.54165702  0.45834298  0.25000000  1.0
  Hf  Hf13  1  0.54165702  0.08331303  0.25000000  1.0
  Hf  Hf14  1  0.91668697  0.45834298  0.25000000  1.0
  Hf  Hf15  1  0.45796172  0.54203828  0.75000000  1.0
  Hf  Hf16  1  0.45796172  0.91592344  0.75000000  1.0
  Hf  Hf17  1  0.08407656  0.54203828  0.75000000  1.0
  Co  Co18  1  0.33333300  0.66666700  0.25000000  1.0
  Cu  Cu19  1  0.66666700  0.33333300  0.75000000  1.0
  Mo  Mo20  1  0.88841209  0.11158791  0.25000000  1.0
  Mo  Mo21  1  0.88841209  0.77682219  0.25000000  1.0
  Mo  Mo22  1  0.22317781  0.11158791  0.25000000  1.0
  Mo  Mo23  1  0.11174388  0.88825612  0.75000000  1.0
  Mo  Mo24  1  0.11174388  0.22348776  0.75000000  1.0
  Mo  Mo25  1  0.77651224  0.88825612  0.75000000  1.0
  Mo  Mo26  1  0.00000000  0.00000000  0.49848103  1.0
  Mo  Mo27  1  0.00000000  0.00000000  0.00151897  1.0

Get direct link