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RbVP2S7

High-Entropy Materials HEA

MP-ID: mp-9102 · Space group: C2 (#5)

Basic Information

Formula
RbVP2S7
MP-ID
mp-9102
Elements
4
Sites
11
Density
2.4437
g/cm³
Volume
287.31
ų
Cell a
6.5388
Å
Cell b
6.5388
Å
Cell c
6.8284
Å
α Angle
84.94
°
β Angle
84.94
°
γ Angle
96.82
°
Space Group
C2
Point Group
2
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
Stability
Yes
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
13.08 6.7678 76.6 (0,0,1)
13.71 6.4600 6.7 (1,0,0)
18.01 4.9250 87.8 (1,0,1)
18.14 4.8906 19.5 (1,-1,0)
19.93 4.4561 59.7 (1,0,-1)
20.65 4.3018 1.9 (1,1,0)
22.43 3.9639 100.0 (1,-1,1)
25.98 3.4299 22.9 (1,1,-1)
26.34 3.3839 2.7 (0,0,2)
27.62 3.2300 91.7 (2,0,0)
28.53 3.1287 21.0 (1,0,2)
29.29 3.0488 18.8 (2,-1,0)
29.43 3.0352 1.7 (2,0,1)
31.03 2.8816 38.7 (1,0,-2)
31.39 2.8501 80.3 (1,1,2)
31.61 2.8301 55.1 (2,-1,1)
31.87 2.8081 70.5 (2,0,-1)
32.17 2.7827 13.0 (1,-1,2)
32.54 2.7520 37.1 (2,1,0)
32.78 2.7320 17.6 (2,-1,-1)
33.55 2.6710 20.2 (2,1,1)
35.88 2.5029 3.8 (1,1,-2)
36.49 2.4625 8.7 (2,0,2)
36.75 2.4453 1.6 (2,-2,0)
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Energy Properties

Formation Energy/atom
-0.91189
eV/atom
Energy/atom
-5.44436
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-5.1243
eV/atom
Volume/atom
26.12
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
1.9998
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.006960
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.636
Element Family
Metalloid-Nonmetal
Solute Fraction
0.364
Interstitial Fraction
0.182

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0336
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.5930
J/mol·K
Ω Parameter
0.3404
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
31.657%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5391
smaller = more stable mixing
VEC
5.273
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-13.421
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7456
SS Former
0
Phase Tendency
IM

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-9102
Reference Citation

The crystal structure and related material properties of RbVP2S7 were obtained from the Materials Project database (MP-ID: mp-9102, 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_RbVP2S7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.53877979
_cell_length_b   6.53877979
_cell_length_c   6.82840904
_cell_angle_alpha   84.93725242
_cell_angle_beta   84.93725242
_cell_angle_gamma   96.82280759
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RbVP2S7
_chemical_formula_sum   'Rb1 V1 P2 S7'
_cell_volume   287.31224230
_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
  Rb  Rb0  1  0.10913600  0.89086400  0.50000000  1.0
  V  V1  1  0.49839600  0.50160400  0.00000000  1.0
  P  P2  1  0.65367800  0.94802900  0.07882800  1.0
  P  P3  1  0.05197100  0.34632200  0.92117200  1.0
  S  S4  1  0.98346300  0.01653700  0.00000000  1.0
  S  S5  1  0.81673700  0.45757200  0.78922900  1.0
  S  S6  1  0.63325700  0.68877200  0.26988900  1.0
  S  S7  1  0.31122800  0.36674300  0.73011100  1.0
  S  S8  1  0.15319500  0.47358800  0.16416300  1.0
  S  S9  1  0.52641200  0.84680500  0.83583700  1.0
  S  S10  1  0.54242800  0.18326300  0.21077100  1.0
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