HfCoSn

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1080733 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

HfCoSn

MP-ID

mp-1080733

Elements

Sites

Density

11.0382

g/cm³

Volume

160.72

Å³

Cell a

6.5556

Cell b

6.5556

Cell c

4.3185

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

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
15.61	5.6773	5.8	(1,0,-1,0)
20.57	4.3185	5.6	(0,0,0,1)
27.21	3.2778	3.3	(2,-1,-1,0)
31.52	2.8387	8.1	(2,-2,0,0)
31.52	2.8387	16.3	(2,0,-2,0)
34.35	2.6109	25.9	(2,-1,-1,1)
37.93	2.3721	100.0	(2,0,-2,1)
41.84	2.1592	22.9	(0,0,0,2)
42.11	2.1458	9.4	(3,-1,-2,0)
42.11	2.1458	4.7	(2,1,-3,0)
47.30	1.9217	4.3	(3,-1,-2,1)
48.08	1.8924	1.0	(3,-3,0,0)
48.08	1.8924	2.1	(3,0,-3,0)
50.62	1.8032	1.4	(2,-1,-1,2)
52.82	1.7333	1.4	(3,-3,0,1)
52.82	1.7333	2.8	(3,0,-3,1)
53.31	1.7186	11.5	(2,0,-2,2)
56.12	1.6389	14.4	(4,-2,-2,0)
58.63	1.5746	2.3	(4,-1,-3,0)
58.63	1.5746	1.2	(3,1,-4,0)
60.41	1.5323	4.0	(4,-2,-2,1)
60.41	1.5323	2.0	(2,2,-4,1)
60.86	1.5220	9.2	(3,-1,-2,2)
62.82	1.4793	3.8	(4,-1,-3,1)

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Energy Properties

Formation Energy/atom

-0.24992

eV/atom

Energy/atom

-7.28331

eV/atom

Energy above Hull

0.1800

eV/atom

Uncorrected Energy

-7.2833

eV/atom

Volume/atom

17.86

Å³

c/a Ratio

0.6587

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.6562

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004080

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Hf · 0.333

Element Family

5d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.8429

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.010%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2941

smaller = more stable mixing

VEC

5.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-17.263

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.310

Family

Hf-rich Multi-Component

Matrix Element

Hf · 0.333

Related Tasks

Related computation task IDs (5)

aaaddplu aaadnciu aaadsqmm aaaeubss aaafixnr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1080733

Reference Citation

The crystal structure and related material properties of HfCoSn were obtained from the Materials Project database (MP-ID: mp-1080733, 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_HfCoSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.55559269
_cell_length_b   6.55559269
_cell_length_c   4.31845800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000691
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfCoSn
_chemical_formula_sum   'Hf3 Co3 Sn3'
_cell_volume   160.72492268
_cell_formula_units_Z   3
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  0.46821000  0.00000000  0.50000000  1.0
  Hf  Hf1  1  0.00000000  0.46821000  0.50000000  1.0
  Hf  Hf2  1  0.53179000  0.53179000  0.50000000  1.0
  Co  Co3  1  0.76481700  0.00000000  0.00000000  1.0
  Co  Co4  1  0.00000000  0.76481700  0.00000000  1.0
  Co  Co5  1  0.23518300  0.23518300  0.00000000  1.0
  Sn  Sn6  1  0.33333300  0.66666700  0.00000000  1.0
  Sn  Sn7  1  0.66666700  0.33333300  0.00000000  1.0
  Sn  Sn8  1  0.00000000  0.00000000  0.50000000  1.0

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