Hf5Ti5(BeSn3)2

High-Entropy Materials HEA

MP-ID: mp-3292585 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Hf5Ti5(BeSn3)2

MP-ID

mp-3292585

Elements

Sites

Density

9.2181

g/cm³

Volume

335.43

Å³

Cell a

8.3128

Cell b

8.3202

Cell c

5.5984

α Angle

90.00

β Angle

90.00

γ Angle

119.97

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

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
12.29	7.2013	14.4	(1,-1,0,0)
12.29	7.2012	14.4	(1,0,-1,0)
15.83	5.5984	3.6	(0,0,0,1)
20.08	4.4214	6.2	(0,1,-1,1)
20.09	4.4199	4.7	(1,-1,0,1)
20.09	4.4199	4.7	(1,0,-1,1)
21.36	4.1601	26.1	(1,-2,1,0)
21.36	4.1601	26.1	(1,1,-2,0)
21.38	4.1564	13.9	(2,-1,-1,0)
24.70	3.6038	3.8	(0,2,-2,0)
26.71	3.3372	4.1	(2,-1,-1,1)
29.48	3.0303	3.9	(0,2,-2,1)
29.50	3.0284	1.3	(2,-2,0,1)
29.50	3.0283	1.3	(2,0,-2,1)
31.97	2.7992	100.0	(0,0,0,2)
32.88	2.7239	11.1	(1,-3,2,0)
32.88	2.7239	11.1	(1,2,-3,0)
32.89	2.7229	4.2	(2,-3,1,0)
32.89	2.7228	4.2	(2,1,-3,0)
32.92	2.7211	14.2	(3,-2,-1,0)
32.92	2.7211	14.1	(3,-1,-2,0)
34.37	2.6093	2.5	(0,1,-1,2)
34.37	2.6090	8.4	(1,-1,0,2)
34.37	2.6090	8.4	(1,0,-1,2)

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Energy Properties

Formation Energy/atom

-0.45228

eV/atom

Energy/atom

-25.31889

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.3189

eV/atom

Volume/atom

18.64

Å³

c/a Ratio

0.6735

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.1045

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000310

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sn · 0.333

Element Family

PostTransition-Noble

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3220

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.9909

J/mol·K

Ω Parameter

1.2238

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.100%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2627

smaller = more stable mixing

VEC

3.778

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-14.162

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9536

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfirx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292585

Reference Citation

The crystal structure and related material properties of Hf5Ti5(BeSn3)2 were obtained from the Materials Project database (MP-ID: mp-3292585, 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

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Raw CIF Data

# generated using pymatgen
data_Hf5Ti5(BeSn3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.31275942
_cell_length_b   8.32023007
_cell_length_c   5.59842900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.97115223
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf5Ti5(BeSn3)2
_chemical_formula_sum   'Hf5 Ti5 Be2 Sn6'
_cell_volume   335.43125306
_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  0.23835354  0.23962658  0.75000000  1.0
  Hf  Hf1  1  0.99873673  0.76037939  0.75000000  1.0
  Hf  Hf2  1  0.99524004  0.25693810  0.25000000  1.0
  Hf  Hf3  1  0.73829806  0.74306860  0.25000000  1.0
  Hf  Hf4  1  0.76547810  0.99999570  0.75000000  1.0
  Ti  Ti5  1  0.33309237  0.66522450  0.00203809  1.0
  Ti  Ti6  1  0.66786739  0.33477484  0.49796129  1.0
  Ti  Ti7  1  0.66786739  0.33477484  0.00203871  1.0
  Ti  Ti8  1  0.33309237  0.66522450  0.49796191  1.0
  Ti  Ti9  1  0.25732337  0.99999680  0.25000000  1.0
  Be  Be10  1  0.00768705  0.00000397  0.03867287  1.0
  Be  Be11  1  0.00768705  0.00000397  0.46132713  1.0
  Sn  Sn12  1  0.60038862  0.99999028  0.25000000  1.0
  Sn  Sn13  1  0.59751472  0.59794981  0.75000000  1.0
  Sn  Sn14  1  0.99957691  0.40205123  0.75000000  1.0
  Sn  Sn15  1  0.00390450  0.61643800  0.25000000  1.0
  Sn  Sn16  1  0.38745733  0.38356449  0.25000000  1.0
  Sn  Sn17  1  0.40043346  0.99999440  0.75000000  1.0

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