Hf3Ti(V3Si4)2

高熵材料 HEA

MP-ID: mp-3293108 · Space group: P2_1 (#4)

Materials Project API

Basic Information

Formula

Hf3Ti(V3Si4)2

MP-ID

mp-3293108

Elements

Sites

Density

7.1548

g/cm³

Volume

516.94

Å³

Cell a

6.5409

Cell b

6.5361

Cell c

12.0917

α Angle

90.00

β Angle

90.00

γ Angle

90.06

Space Group

P2_1

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
13.54	6.5409	6.4	(1,0,0)
13.55	6.5361	24.3	(0,1,0)
14.65	6.0458	20.7	(0,0,2)
15.40	5.7531	20.7	(1,0,1)
15.41	5.7498	19.8	(0,1,1)
19.19	4.6260	22.0	(1,-1,0)
19.21	4.6209	22.7	(1,1,0)
20.00	4.4398	34.2	(1,0,2)
20.01	4.4383	4.0	(0,1,2)
20.56	4.3206	75.4	(1,-1,1)
20.58	4.3164	22.7	(1,1,1)
24.23	3.6739	3.5	(1,-1,2)
24.24	3.6713	4.0	(1,1,2)
25.97	3.4314	7.7	(1,0,3)
25.97	3.4307	31.1	(0,1,3)
27.27	3.2704	14.4	(2,0,0)
28.27	3.1570	11.2	(2,0,1)
28.29	3.1549	27.6	(0,2,1)
29.39	3.0389	26.5	(1,-1,3)
29.41	3.0374	2.8	(1,1,3)
29.55	3.0229	23.6	(0,0,4)
30.58	2.9235	1.4	(2,1,0)
30.59	2.9222	1.6	(1,2,0)
31.09	2.8765	20.7	(2,0,2)

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Energy Properties

Formation Energy/atom

-0.78163

eV/atom

Energy/atom

-17.62160

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.6216

eV/atom

Volume/atom

14.36

Å³

c/a Ratio

1.8486

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0070

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Si · 0.444

Element Family

Metalloid-Nonmetal

Solute Fraction

0.556

Interstitial Fraction

0.444

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1858

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.8589

J/mol·K

Ω Parameter

0.3801

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.670%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2177

smaller = more stable mixing

VEC

4.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-51.951

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8554

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjma

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293108

Reference Citation

The crystal structure and related material properties of Hf3Ti(V3Si4)2 were obtained from the Materials Project database (MP-ID: mp-3293108, 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_Hf3Ti(V3Si4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.54086296
_cell_length_b   6.53610208
_cell_length_c   12.09168847
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.06307304
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Ti(V3Si4)2
_chemical_formula_sum   'Hf6 Ti2 V12 Si16'
_cell_volume   516.94050496
_cell_formula_units_Z   2
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  0.00232310  0.66295796  0.02944363  1.0
  Hf  Hf1  1  0.83778138  0.50296143  0.28092238  1.0
  Hf  Hf2  1  0.16221862  0.49703857  0.78092238  1.0
  Hf  Hf3  1  0.50297609  0.83769329  0.71976157  1.0
  Hf  Hf4  1  0.49702391  0.16230671  0.21976157  1.0
  Hf  Hf5  1  0.99767690  0.33704204  0.52944363  1.0
  Ti  Ti6  1  0.66014512  0.00567412  0.96970126  1.0
  Ti  Ti7  1  0.33985488  0.99432588  0.46970126  1.0
  V  V8  1  0.33380291  0.33263394  0.00020904  1.0
  V  V9  1  0.16730320  0.83368996  0.24954592  1.0
  V  V10  1  0.83269680  0.16631004  0.74954592  1.0
  V  V11  1  0.66619709  0.66736606  0.50020904  1.0
  V  V12  1  0.00691631  0.15755016  0.12678118  1.0
  V  V13  1  0.33993014  0.50665664  0.37641411  1.0
  V  V14  1  0.66006986  0.49334336  0.87641411  1.0
  V  V15  1  0.50348301  0.34195737  0.62365718  1.0
  V  V16  1  0.49651699  0.65804263  0.12365718  1.0
  V  V17  1  0.99308369  0.84244984  0.62678118  1.0
  V  V18  1  0.16024344  0.00266675  0.87279536  1.0
  V  V19  1  0.83975656  0.99733325  0.37279536  1.0
  Si  Si20  1  0.29657233  0.96051984  0.06291796  1.0
  Si  Si21  1  0.53798696  0.79445791  0.31602143  1.0
  Si  Si22  1  0.46201304  0.20554209  0.81602143  1.0
  Si  Si23  1  0.79206808  0.54010548  0.68593431  1.0
  Si  Si24  1  0.20793192  0.45989452  0.18593431  1.0
  Si  Si25  1  0.70342767  0.03948016  0.56291796  1.0
  Si  Si26  1  0.95837003  0.28633992  0.93586437  1.0
  Si  Si27  1  0.04162997  0.71366008  0.43586437  1.0
  Si  Si28  1  0.70641486  0.36874367  0.07054463  1.0
  Si  Si29  1  0.13096402  0.20286212  0.32411442  1.0
  Si  Si30  1  0.86903598  0.79713788  0.82411442  1.0
  Si  Si31  1  0.20836255  0.12571465  0.67677453  1.0
  Si  Si32  1  0.79163745  0.87428535  0.17677453  1.0
  Si  Si33  1  0.29358514  0.63125633  0.57054463  1.0
  Si  Si34  1  0.37816889  0.70812490  0.92859372  1.0
  Si  Si35  1  0.62183111  0.29187510  0.42859372  1.0

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