ReSiP
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-3202402 · Space group: C2/m (#12)
Basic Information
Formula
ReSiP
MP-ID
mp-3202402
Elements
3
Sites
6
Density
9.5497
g/cm³
Volume
85.30
ų
Cell a
4.5699
Å
Cell b
4.5699
Å
Cell c
7.4641
Å
α Angle
61.25
°
β Angle
61.25
°
γ Angle
39.54
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mC
Stability
Yes
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 13.80 | 6.4154 | 14.9 | (0,0,1) |
| 20.71 | 4.2883 | 100.0 | (1,1,1) |
| 24.08 | 3.6963 | 34.1 | (1,1,0) |
| 25.85 | 3.4470 | 61.2 | (1,1,2) |
| 27.81 | 3.2077 | 47.8 | (0,0,2) |
| 31.36 | 2.8522 | 18.9 | (1,0,0) |
| 31.36 | 2.8522 | 18.9 | (0,1,0) |
| 31.72 | 2.8209 | 88.1 | (1,0,1) |
| 33.60 | 2.6670 | 41.6 | (1,1,-1) |
| 36.22 | 2.4804 | 20.6 | (1,1,3) |
| 36.93 | 2.4342 | 96.7 | (1,0,-1) |
| 42.26 | 2.1385 | 19.3 | (0,0,3) |
| 43.48 | 2.0813 | 27.5 | (2,2,1) |
| 44.10 | 2.0534 | 28.9 | (2,1,2) |
| 44.10 | 2.0534 | 28.9 | (1,2,2) |
| 45.61 | 1.9889 | 34.4 | (2,2,3) |
| 46.60 | 1.9491 | 20.1 | (1,0,-2) |
| 46.60 | 1.9491 | 20.1 | (0,1,-2) |
| 47.16 | 1.9270 | 28.0 | (2,1,0) |
| 47.16 | 1.9270 | 28.0 | (1,2,0) |
| 47.87 | 1.9003 | 51.3 | (1,0,3) |
| 49.01 | 1.8585 | 24.2 | (1,1,4) |
| 49.31 | 1.8482 | 14.7 | (2,2,0) |
| 49.42 | 1.8443 | 26.2 | (2,1,3) |
Energy Properties
Formation Energy/atom
-0.43675
eV/atom
Energy/atom
-23.83224
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-23.8322
eV/atom
Volume/atom
14.22
ų
c/a Ratio
1.6333
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Re · 0.333
Element Family
5d-TM
Solute Fraction
0.667
Interstitial Fraction
0.667
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0986
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.1339
J/mol·K
Ω Parameter
3.9457
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
9.429%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1367
smaller = more stable mixing
VEC
5.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
4.216
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.430
Family
Re-rich Multi-Component
Matrix Element
Re · 0.333
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3202402
Reference Citation
The crystal structure and related material properties of ReSiP were obtained from the Materials Project database (MP-ID: mp-3202402, 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_ReSiP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56989307
_cell_length_b 4.56989257
_cell_length_c 7.46406223
_cell_angle_alpha 61.24979939
_cell_angle_beta 61.24980006
_cell_angle_gamma 39.54128564
_symmetry_Int_Tables_number 1
_chemical_formula_structural ReSiP
_chemical_formula_sum 'Re2 Si2 P2'
_cell_volume 85.29581049
_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
Re Re0 1 0.16570822 0.16570822 0.78313767 1.0
Re Re1 1 0.83429178 0.83429178 0.21686233 1.0
Si Si2 1 0.38986861 0.38986861 0.91068123 1.0
Si Si3 1 0.61013139 0.61013139 0.08931877 1.0
P P4 1 0.86627321 0.86627321 0.52249905 1.0
P P5 1 0.13372679 0.13372679 0.47750095 1.0
