V5SiB2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-10126 · Space group: I4/mcm (#140)

Materials Project API

Basic Information

Formula

V5SiB2

MP-ID

mp-10126

Elements

Sites

Density

5.6919

g/cm³

Volume

177.62

Å³

Cell a

5.7602

Cell b

5.7602

Cell c

6.7266

α Angle

115.35

β Angle

115.35

γ Angle

90.00

Space Group

I4/mcm

Point Group

4/mmm

Crystal System

Tetragonal

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
16.56	5.3533	4.5	(0,0,1)
21.82	4.0732	12.1	(1,1,-1)
21.82	4.0730	12.1	(1,-1,0)
27.52	3.2415	4.8	(1,1,0)
27.52	3.2415	4.8	(1,1,-2)
27.52	3.2415	4.8	(1,-1,-1)
27.52	3.2414	4.8	(1,-1,1)
31.05	2.8801	6.6	(0,2,-1)
31.05	2.8801	6.6	(2,0,-1)
33.48	2.6766	74.2	(0,0,2)
35.39	2.5363	11.0	(0,2,0)
35.39	2.5363	11.0	(2,0,-2)
35.39	2.5363	11.0	(2,0,0)
35.39	2.5363	11.0	(0,2,-2)
35.85	2.5046	49.2	(1,2,-1)
35.85	2.5046	49.1	(2,1,-2)
35.85	2.5046	49.1	(2,1,-1)
35.85	2.5046	49.1	(1,2,-2)
35.85	2.5045	49.2	(1,-2,0)
35.85	2.5045	49.1	(2,-1,-1)
35.86	2.5045	49.1	(2,-1,0)
35.86	2.5045	49.1	(1,-2,1)
40.32	2.2369	61.4	(1,1,1)
40.32	2.2369	61.4	(1,1,-3)

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Energy Properties

Formation Energy/atom

-0.69229

eV/atom

Energy/atom

-8.71775

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.4809

eV/atom

Volume/atom

11.10

Å³

c/a Ratio

1.1678

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

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

V · 0.625

Element Family

3d-TM

Solute Fraction

0.375

Interstitial Fraction

0.375

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9003

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.4847

J/mol·K

Ω Parameter

0.3056

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.430%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1805

smaller = more stable mixing

VEC

4.375

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-52.956

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8194

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadmysx aaadsuhi aaaelkys aaaetwbz aaafieqz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-10126

Reference Citation

The crystal structure and related material properties of V5SiB2 were obtained from the Materials Project database (MP-ID: mp-10126, 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_V5SiB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.76016551
_cell_length_b   5.76016906
_cell_length_c   6.72663244
_cell_angle_alpha   115.35116341
_cell_angle_beta   115.35275449
_cell_angle_gamma   89.99740325
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V5SiB2
_chemical_formula_sum   'V10 Si2 B4'
_cell_volume   177.61838463
_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
  V  V0  1  0.19309438  0.03228714  0.72538327  1.0
  V  V1  1  0.03228912  0.53229063  0.72538854  1.0
  V  V2  1  0.69311511  0.19311942  0.72536021  1.0
  V  V3  1  0.96771088  0.46770937  0.27461146  1.0
  V  V4  1  0.53223517  0.69312145  0.72535585  1.0
  V  V5  1  0.80690562  0.96771286  0.27461673  1.0
  V  V6  1  0.46776483  0.30687855  0.27464415  1.0
  V  V7  1  0.30688489  0.80688058  0.27463979  1.0
  V  V8  1  0.50000000  0.50000000  -0.00000000  1.0
  V  V9  1  -0.00000000  0.00000000  -0.00000000  1.0
  Si  Si10  1  0.74999713  0.75000198  0.50000036  1.0
  Si  Si11  1  0.25000287  0.24999802  0.49999964  1.0
  B  B12  1  0.61513497  0.11513719  -0.00000597  1.0
  B  B13  1  0.88485160  0.61514294  -0.00000737  1.0
  B  B14  1  0.11514840  0.38485706  1.00000737  1.0
  B  B15  1  0.38486503  0.88486281  1.00000597  1.0

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