Hf7Pa3(CoSn3)2

High-Entropy Materials HEA

MP-ID: mp-3294615 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Hf7Pa3(CoSn3)2

MP-ID

mp-3294615

Elements

Sites

Density

11.7850

g/cm³

Volume

390.68

Å³

Cell a

5.9231

Cell b

8.8816

Cell c

8.8113

α Angle

122.56

β Angle

90.00

γ Angle

90.00

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
11.41	7.7579	2.3	(0,1,-1)
11.82	7.4856	2.9	(0,1,0)
11.92	7.4264	1.2	(0,0,1)
19.11	4.6449	1.6	(1,1,0)
20.01	4.4372	5.7	(0,2,-1)
20.18	4.4002	2.9	(0,1,-2)
20.90	4.2509	1.2	(0,1,1)
22.93	3.8789	1.3	(0,2,-2)
23.77	3.7428	2.6	(0,2,0)
23.97	3.7132	5.0	(0,0,2)
25.08	3.5512	15.4	(1,2,-1)
25.21	3.5322	8.6	(1,1,-2)
28.20	3.1640	3.0	(1,2,0)
28.37	3.1461	2.1	(1,0,2)
30.18	2.9616	45.2	(2,0,0)
30.57	2.9239	9.5	(0,3,-2)
30.77	2.9062	5.9	(0,2,-3)
31.07	2.8788	22.3	(0,3,-1)
31.37	2.8520	25.4	(0,1,-3)
32.05	2.7924	17.1	(0,2,1)
32.16	2.7832	26.3	(0,1,2)
32.36	2.7668	13.6	(2,1,-1)
32.51	2.7539	19.3	(2,1,0)
32.55	2.7509	19.2	(2,0,1)

Get direct link

Energy Properties

Formation Energy/atom

-0.39995

eV/atom

Energy/atom

-40.48737

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-40.4874

eV/atom

Volume/atom

21.70

Å³

c/a Ratio

1.4876

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0030

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Hf · 0.389

Element Family

5d-TM

Solute Fraction

0.611

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2763

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6108

J/mol·K

Ω Parameter

1.5480

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.387%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2971

smaller = more stable mixing

VEC

4.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.284

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflrz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294615

Reference Citation

The crystal structure and related material properties of Hf7Pa3(CoSn3)2 were obtained from the Materials Project database (MP-ID: mp-3294615, 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_Hf7Pa3(CoSn3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.92309894
_cell_length_b   8.88159898
_cell_length_c   8.81132926
_cell_angle_alpha   122.56073841
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf7Pa3(CoSn3)2
_chemical_formula_sum   'Hf7 Pa3 Co2 Sn6'
_cell_volume   390.67635383
_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  0.25000000  0.01404609  0.74246550  1.0
  Hf  Hf1  1  0.75000000  0.24077165  0.00170852  1.0
  Hf  Hf2  1  0.25000000  0.73725518  0.01206711  1.0
  Hf  Hf3  1  0.00069494  0.66892296  0.34140578  1.0
  Hf  Hf4  1  0.00144496  0.33732978  0.65950472  1.0
  Hf  Hf5  1  0.49855504  0.33732978  0.65950472  1.0
  Hf  Hf6  1  0.49930506  0.66892296  0.34140578  1.0
  Pa  Pa7  1  0.75000000  0.78254134  0.78184243  1.0
  Pa  Pa8  1  0.25000000  0.22695375  0.22644994  1.0
  Pa  Pa9  1  0.75000000  0.00188552  0.23851889  1.0
  Co  Co10  1  0.03675597  0.98469462  0.98832083  1.0
  Co  Co11  1  0.46324403  0.98469462  0.98832083  1.0
  Sn  Sn12  1  0.75000000  0.40820683  0.39901794  1.0
  Sn  Sn13  1  0.25000000  0.61694725  0.61516580  1.0
  Sn  Sn14  1  0.75000000  0.01082536  0.60565268  1.0
  Sn  Sn15  1  0.25000000  0.99461656  0.39985288  1.0
  Sn  Sn16  1  0.75000000  0.58604420  0.00348719  1.0
  Sn  Sn17  1  0.25000000  0.39801255  0.99530848  1.0

Get direct link