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V4SiSb2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-9398 · Space group: I4/mcm (#140)

Basic Information

Formula
V4SiSb2
MP-ID
mp-9398
Elements
3
Sites
14
Density
6.9110
g/cm³
Volume
228.44
ų
Cell a
7.3610
Å
Cell b
7.3610
Å
Cell c
7.3610
Å
α Angle
95.83
°
β Angle
95.83
°
γ Angle
142.82
°
Space Group
I4/mcm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
12.69 6.9771 1.5 (0,0,1)
17.98 4.9335 10.6 (1,-1,1)
25.53 3.4885 3.0 (0,0,2)
27.75 3.2147 74.6 (1,0,1)
28.61 3.1202 21.4 (1,-1,2)
36.42 2.4668 23.9 (2,-2,2)
38.07 2.3640 100.0 (1,0,2)
38.36 2.3464 42.6 (1,1,-1)
38.72 2.3257 12.1 (0,0,3)
40.56 2.2240 5.2 (1,1,0)
40.90 2.2063 16.0 (1,-1,3)
42.40 2.1319 59.6 (2,-1,2)
42.67 2.1189 9.3 (2,0,0)
46.65 1.9470 5.5 (1,1,1)
46.96 1.9351 9.3 (2,-2,3)
48.55 1.8753 2.0 (2,0,1)
50.15 1.8191 5.3 (1,0,3)
52.46 1.7443 7.0 (0,0,4)
53.70 1.7068 35.4 (2,-1,3)
53.93 1.7001 24.6 (3,-1,1)
55.64 1.6518 15.2 (1,1,2)
55.91 1.6445 1.1 (3,-3,3)
57.32 1.6074 3.8 (2,0,2)
59.23 1.5601 2.0 (2,-2,4)
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Energy Properties

Formation Energy/atom
-0.35751
eV/atom
Energy/atom
-7.50308
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-7.4482
eV/atom
Volume/atom
16.32
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.6952
μB
Mag. Ordering
FM
Mag. Sites
8
Magnetization/Volume
0.003040
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
V · 0.571
Element Family
3d-TM
Solute Fraction
0.429
Interstitial Fraction
0.143

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9557
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9457
J/mol·K
Ω Parameter
1.3617
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
6.443%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1889
smaller = more stable mixing
VEC
4.857
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-10.192
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8699
SS Former
1
Phase Tendency
SS

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.727
Family
Interstitial Alloy
Matrix Element
V · 0.571

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-9398
Reference Citation

The crystal structure and related material properties of V4SiSb2 were obtained from the Materials Project database (MP-ID: mp-9398, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_V4SiSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.36103562
_cell_length_b   7.36103562
_cell_length_c   7.36103562
_cell_angle_alpha   95.83168184
_cell_angle_beta   95.83168184
_cell_angle_gamma   142.82438791
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V4SiSb2
_chemical_formula_sum   'V8 Si2 Sb4'
_cell_volume   228.44094104
_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  0.91522100  0.79453800  0.70975900  1.0
  V  V1  1  0.79453800  0.08477900  0.87931700  1.0
  V  V2  1  0.41522100  0.70546200  0.12068300  1.0
  V  V3  1  0.58477900  0.29453800  0.87931700  1.0
  V  V4  1  0.70546200  0.58477900  0.29024100  1.0
  V  V5  1  0.29453800  0.41522100  0.70975900  1.0
  V  V6  1  0.20546200  0.91522100  0.12068300  1.0
  V  V7  1  0.08477900  0.20546200  0.29024100  1.0
  Si  Si8  1  0.25000000  0.25000000  0.00000000  1.0
  Si  Si9  1  0.75000000  0.75000000  0.00000000  1.0
  Sb  Sb10  1  0.64107500  0.85892500  0.50000000  1.0
  Sb  Sb11  1  0.14107500  0.64107500  0.78214900  1.0
  Sb  Sb12  1  0.85892500  0.35892500  0.21785000  1.0
  Sb  Sb13  1  0.35892500  0.14107500  0.50000000  1.0
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