Ti5VS8

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3295750 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Ti5VS8

MP-ID

mp-3295750

Elements

Sites

Density

3.4251

g/cm³

Volume

265.09

Å³

Cell a

9.4490

Cell b

9.3836

Cell c

3.4456

α Angle

90.00

β Angle

90.00

γ Angle

119.80

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
10.79	8.1991	100.0	(1,0,0)
10.86	8.1465	97.3	(1,-1,0)
10.87	8.1424	85.7	(0,1,0)
18.79	4.7220	1.6	(1,1,0)
18.91	4.6918	1.4	(1,-2,0)
28.09	3.1765	14.4	(1,0,1)
28.12	3.1734	14.7	(1,-1,1)
28.12	3.1731	14.2	(0,1,1)
28.83	3.0966	3.0	(3,-1,0)
28.84	3.0954	5.6	(2,1,0)
28.91	3.0880	4.8	(3,-2,0)
28.93	3.0862	3.3	(1,2,0)
29.06	3.0728	2.9	(2,-3,0)
29.07	3.0722	5.5	(1,-3,0)
32.15	2.7838	2.1	(2,-1,1)
32.16	2.7833	2.3	(1,1,1)
32.23	2.7771	2.2	(1,-2,1)
32.77	2.7330	7.7	(3,0,0)
32.99	2.7155	7.8	(3,-3,0)
33.00	2.7141	8.4	(0,3,0)
33.99	2.6377	12.2	(2,0,1)
34.08	2.6306	11.9	(2,-2,1)
34.09	2.6301	12.2	(0,2,1)
38.10	2.3622	4.0	(4,-2,0)

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Energy Properties

Formation Energy/atom

-1.56516

eV/atom

Energy/atom

-11.78306

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-11.7831

eV/atom

Volume/atom

18.94

Å³

c/a Ratio

0.3647

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0125

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.003820

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8760

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2831

J/mol·K

Ω Parameter

0.1436

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.319%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5077

smaller = more stable mixing

VEC

5.214

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-54.342

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7974

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnjq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295750

Reference Citation

The crystal structure and related material properties of Ti5VS8 were obtained from the Materials Project database (MP-ID: mp-3295750, 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_Ti5VS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.44898968
_cell_length_b   9.38364050
_cell_length_c   3.44554714
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.80473573
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti5VS8
_chemical_formula_sum   'Ti5 V1 S8'
_cell_volume   265.09206491
_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
  Ti  Ti0  1  0.48611790  0.13044570  0.24999900  1.0
  Ti  Ti1  1  0.86554131  0.35008316  0.24999900  1.0
  Ti  Ti2  1  0.64870153  0.51470450  0.24999900  1.0
  Ti  Ti3  1  0.35314595  0.48855414  0.75000100  1.0
  Ti  Ti4  1  0.13505764  0.64736398  0.75000100  1.0
  V  V5  1  0.51229990  0.86738589  0.75000100  1.0
  S  S6  1  0.68684209  0.04374020  0.24999900  1.0
  S  S7  1  0.35874178  0.31040621  0.24999900  1.0
  S  S8  1  0.95225618  0.64270533  0.24999900  1.0
  S  S9  1  0.33489447  0.67005646  0.24999900  1.0
  S  S10  1  0.66695713  0.33270045  0.75000100  1.0
  S  S11  1  0.04856811  0.35531149  0.75000100  1.0
  S  S12  1  0.64241137  0.69291451  0.75000100  1.0
  S  S13  1  0.30846765  0.95362597  0.75000100  1.0

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