Hf3Ti7(BeSb3)2

高熵材料 HEA

MP-ID: mp-3295904 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

Hf3Ti7(BeSb3)2

MP-ID

mp-3295904

Elements

Sites

Density

8.3656

g/cm³

Volume

321.39

Å³

Cell a

8.2043

Cell b

8.2043

Cell c

5.5134

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

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
16.08	5.5134	22.0	(0,0,0,1)
20.39	4.3558	11.5	(1,0,-1,1)
21.66	4.1022	13.3	(1,-2,1,0)
21.66	4.1022	26.5	(2,-1,-1,0)
27.09	3.2911	5.8	(2,-1,-1,1)
29.92	2.9863	1.5	(2,0,-2,1)
32.48	2.7567	42.8	(0,0,0,2)
33.37	2.6855	18.2	(2,-3,1,0)
33.37	2.6855	18.2	(3,-1,-2,0)
34.91	2.5700	5.3	(1,0,-1,2)
37.24	2.4143	100.0	(3,-2,-1,1)
37.24	2.4143	50.0	(3,-1,-2,1)
37.99	2.3684	26.5	(3,-3,0,0)
37.99	2.3684	13.3	(3,0,-3,0)
39.38	2.2880	62.4	(2,-1,-1,2)
41.46	2.1779	4.2	(2,0,-2,2)
46.06	1.9706	1.5	(4,-1,-3,0)
47.25	1.9236	5.5	(2,-3,1,2)
47.25	1.9236	11.1	(3,-1,-2,2)
47.28	1.9224	4.1	(2,-4,2,1)
47.28	1.9224	8.2	(4,-2,-2,1)
49.09	1.8557	14.1	(4,-3,-1,1)
49.09	1.8557	7.0	(4,-1,-3,1)
49.60	1.8378	1.5	(0,0,0,3)

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Energy Properties

Formation Energy/atom

-0.58155

eV/atom

Energy/atom

-22.18890

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.1889

eV/atom

Volume/atom

17.86

Å³

c/a Ratio

0.6720

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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

Ti · 0.389

Element Family

3d-TM

Solute Fraction

0.611

Interstitial Fraction

0.000

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

1.3488

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.617%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2804

smaller = more stable mixing

VEC

4.111

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.958

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnpo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295904

Reference Citation

The crystal structure and related material properties of Hf3Ti7(BeSb3)2 were obtained from the Materials Project database (MP-ID: mp-3295904, 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_Hf3Ti7(BeSb3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.20432597
_cell_length_b   8.20432714
_cell_length_c   5.51337031
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000328
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Ti7(BeSb3)2
_chemical_formula_sum   'Hf3 Ti7 Be2 Sb6'
_cell_volume   321.39095992
_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  0.23863213  0.23863213  0.75000000  1.0
  Hf  Hf1  1  0.76136787  1.00000000  0.75000000  1.0
  Hf  Hf2  1  0.00000000  0.76136787  0.75000000  1.0
  Ti  Ti3  1  0.66666700  0.33333300  0.49748487  1.0
  Ti  Ti4  1  0.33333300  0.66666700  0.49748487  1.0
  Ti  Ti5  1  0.33333300  0.66666700  0.00251513  1.0
  Ti  Ti6  1  0.66666700  0.33333300  0.00251513  1.0
  Ti  Ti7  1  0.73624552  0.73624552  0.25000000  1.0
  Ti  Ti8  1  0.26375448  0.00000000  0.25000000  1.0
  Ti  Ti9  1  1.00000000  0.26375448  0.25000000  1.0
  Be  Be10  1  0.00000000  0.00000000  0.04646224  1.0
  Be  Be11  1  0.00000000  0.00000000  0.45353776  1.0
  Sb  Sb12  1  0.38504131  0.38504131  0.25000000  1.0
  Sb  Sb13  1  0.61495869  0.00000000  0.25000000  1.0
  Sb  Sb14  1  0.00000000  0.61495869  0.25000000  1.0
  Sb  Sb15  1  0.59956694  0.59956694  0.75000000  1.0
  Sb  Sb16  1  0.40043306  1.00000000  0.75000000  1.0
  Sb  Sb17  1  0.00000000  0.40043306  0.75000000  1.0

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