Ti15V(Si4Mo)4

高熵材料 HEA

MP-ID: mp-3293412 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Ti15V(Si4Mo)4

MP-ID

mp-3293412

Elements

Sites

Density

5.0115

g/cm³

Volume

530.84

Å³

Cell a

6.6175

Cell b

6.6198

Cell c

12.1178

α Angle

90.07

β Angle

90.16

γ Angle

90.01

Space Group

Point Group

Crystal System

Triclinic

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
15.24	5.8146	41.9	(1,0,-1)
15.24	5.8126	42.9	(0,1,-1)
15.26	5.8063	40.5	(0,1,1)
15.27	5.8012	42.1	(1,0,1)
18.96	4.6806	6.2	(1,-1,0)
18.96	4.6796	6.5	(1,1,0)
19.84	4.4749	12.9	(1,0,-2)
19.85	4.4723	13.9	(0,1,-2)
19.88	4.4666	12.5	(0,1,2)
19.90	4.4626	13.5	(1,0,2)
20.32	4.3696	3.4	(1,1,-1)
20.33	4.3678	3.3	(1,-1,-1)
20.35	4.3647	3.1	(1,-1,1)
20.36	4.3612	3.1	(1,1,1)
24.00	3.7087	13.1	(1,1,-2)
24.01	3.7059	12.9	(1,-1,-2)
24.04	3.7022	13.8	(1,-1,2)
24.06	3.6985	13.5	(1,1,2)
25.81	3.4519	8.8	(1,0,-3)
25.82	3.4500	9.1	(0,1,-3)
25.85	3.4461	8.1	(0,1,3)
25.87	3.4435	8.5	(1,0,3)
26.94	3.3099	2.9	(0,2,0)
26.95	3.3088	2.6	(2,0,0)

Get direct link

Energy Properties

Formation Energy/atom

-0.77252

eV/atom

Energy/atom

-13.35097

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.3510

eV/atom

Volume/atom

14.75

Å³

c/a Ratio

1.8312

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0131

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

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

1.0689

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8866

J/mol·K

Ω Parameter

0.2835

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.657%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2168

smaller = more stable mixing

VEC

4.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-60.833

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7710

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjxs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293412

Reference Citation

The crystal structure and related material properties of Ti15V(Si4Mo)4 were obtained from the Materials Project database (MP-ID: mp-3293412, 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_Ti15V(Si4Mo)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.61752051
_cell_length_b   6.61982519
_cell_length_c   12.11777666
_cell_angle_alpha   90.07365899
_cell_angle_beta   90.15715571
_cell_angle_gamma   90.01301207
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti15V(Si4Mo)4
_chemical_formula_sum   'Ti15 V1 Si16 Mo4'
_cell_volume   530.83891930
_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  0.34883931  0.49407914  0.87090188  1.0
  Ti  Ti1  1  0.65095729  0.50379617  0.37289219  1.0
  Ti  Ti2  1  0.49544877  0.35069995  0.12784628  1.0
  Ti  Ti3  1  0.50341512  0.64951345  0.62789625  1.0
  Ti  Ti4  1  0.00443163  0.85058332  0.12200638  1.0
  Ti  Ti5  1  0.14975324  0.99622317  0.37757330  1.0
  Ti  Ti6  1  0.85071214  0.00381149  0.87838843  1.0
  Ti  Ti7  1  0.00148197  0.33898986  0.22252631  1.0
  Ti  Ti8  1  0.16079304  0.50195685  0.47207264  1.0
  Ti  Ti9  1  0.83884744  0.49782578  0.97131160  1.0
  Ti  Ti10  1  0.50254548  0.16160239  0.52843101  1.0
  Ti  Ti11  1  0.49894134  0.83884461  0.02779223  1.0
  Ti  Ti12  1  0.99959268  0.66133236  0.72179037  1.0
  Ti  Ti13  1  0.33961916  0.00071215  0.77749053  1.0
  Ti  Ti14  1  0.66178702  0.99888531  0.27915120  1.0
  V  V15  1  0.99448291  0.15042112  0.62191361  1.0
  Si  Si16  1  0.04144427  0.30073936  0.81170549  1.0
  Si  Si17  1  0.19683019  0.54276187  0.06386409  1.0
  Si  Si18  1  0.80398762  0.45362487  0.56547978  1.0
  Si  Si19  1  0.54313237  0.19697637  0.93556388  1.0
  Si  Si20  1  0.45670255  0.80287272  0.43638555  1.0
  Si  Si21  1  0.95730318  0.69750767  0.31452429  1.0
  Si  Si22  1  0.30350049  0.04292437  0.18566419  1.0
  Si  Si23  1  0.70167297  0.95887388  0.68539886  1.0
  Si  Si24  1  0.28724452  0.35874744  0.67131106  1.0
  Si  Si25  1  0.14030572  0.79189758  0.92296922  1.0
  Si  Si26  1  0.86186531  0.20690456  0.42564665  1.0
  Si  Si27  1  0.79246255  0.14005464  0.07703327  1.0
  Si  Si28  1  0.20545768  0.86660449  0.57761870  1.0
  Si  Si29  1  0.70739540  0.64009241  0.17352945  1.0
  Si  Si30  1  0.36053235  0.29304258  0.32681596  1.0
  Si  Si31  1  0.63915636  0.70754881  0.82642122  1.0
  Mo  Mo32  1  0.17010856  0.16999771  0.99918827  1.0
  Mo  Mo33  1  0.32997966  0.67042928  0.25024423  1.0
  Mo  Mo34  1  0.66871547  0.32952097  0.74972674  1.0
  Mo  Mo35  1  0.83055625  0.82960329  0.50092688  1.0

Get direct link