YbPr(Re2Si)4
High-Entropy Materials HEAMP-ID: mp-3296571 · Space group: Cmmm (#65)
Basic Information
Formula
YbPr(Re2Si)4
MP-ID
mp-3296571
Elements
4
Sites
14
Density
14.0445
g/cm³
Volume
226.53
ų
Cell a
7.3819
Å
Cell b
7.3819
Å
Cell c
4.1592
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
91.81
°
Space Group
Cmmm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oC
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 |
|---|---|---|---|
| 12.00 | 7.3783 | 4.3 | (1,0,0) |
| 16.72 | 5.3016 | 25.0 | (1,-1,0) |
| 17.26 | 5.1367 | 31.1 | (1,1,0) |
| 24.12 | 3.6891 | 7.4 | (2,0,0) |
| 24.57 | 3.6232 | 2.5 | (1,0,1) |
| 26.67 | 3.3422 | 4.6 | (2,-1,0) |
| 27.25 | 3.2723 | 55.7 | (1,-1,1) |
| 27.37 | 3.2587 | 1.6 | (2,1,0) |
| 27.60 | 3.2324 | 48.1 | (1,1,1) |
| 34.42 | 2.6052 | 94.5 | (2,-1,1) |
| 34.93 | 2.5684 | 2.3 | (2,2,0) |
| 34.98 | 2.5652 | 83.7 | (2,1,1) |
| 38.21 | 2.3556 | 32.3 | (3,-1,0) |
| 38.21 | 2.3556 | 32.3 | (1,-3,0) |
| 38.97 | 2.3114 | 56.2 | (3,1,0) |
| 40.35 | 2.2354 | 76.8 | (2,-2,1) |
| 41.31 | 2.1853 | 100.0 | (2,2,1) |
| 42.71 | 2.1170 | 1.4 | (3,0,1) |
| 42.71 | 2.1170 | 1.4 | (0,3,1) |
| 43.52 | 2.0796 | 81.0 | (0,0,2) |
| 43.58 | 2.0769 | 14.2 | (3,-2,0) |
| 44.19 | 2.0497 | 55.8 | (3,-1,1) |
| 44.86 | 2.0204 | 19.3 | (3,1,1) |
| 44.86 | 2.0204 | 19.3 | (1,3,1) |
Energy Properties
Formation Energy/atom
-0.49648
eV/atom
Energy/atom
-37.66172
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-37.6617
eV/atom
Volume/atom
16.18
ų
c/a Ratio
0.5634
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0003
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 · 0.571
Element Family
5d-TM
Solute Fraction
0.429
Interstitial Fraction
0.286
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0547
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.7689
J/mol·K
Ω Parameter
17.8752
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
14.218%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2748
smaller = more stable mixing
VEC
6.357
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.287
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7608
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3296571
Reference Citation
The crystal structure and related material properties of YbPr(Re2Si)4 were obtained from the Materials Project database (MP-ID: mp-3296571, 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_YbPr(Re2Si)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38193146
_cell_length_b 7.38193051
_cell_length_c 4.15914816
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 91.81002822
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbPr(Re2Si)4
_chemical_formula_sum 'Yb1 Pr1 Re8 Si4'
_cell_volume 226.53098131
_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
Yb Yb0 1 0.50000000 0.50000000 0.00000000 1.0
Pr Pr1 1 0.00000000 0.00000000 0.50000000 1.0
Re Re2 1 0.58887653 0.16178307 0.50000000 1.0
Re Re3 1 0.41112347 0.83821693 0.50000000 1.0
Re Re4 1 0.10116383 0.34645509 0.00000000 1.0
Re Re5 1 0.89883617 0.65354491 0.00000000 1.0
Re Re6 1 0.16178307 0.58887653 0.50000000 1.0
Re Re7 1 0.83821693 0.41112347 0.50000000 1.0
Re Re8 1 0.34645509 0.10116383 0.00000000 1.0
Re Re9 1 0.65354491 0.89883617 0.00000000 1.0
Si Si10 1 0.70086480 0.70086480 0.50000000 1.0
Si Si11 1 0.29913520 0.29913520 0.50000000 1.0
Si Si12 1 0.21516711 0.78483289 0.00000000 1.0
Si Si13 1 0.78483289 0.21516711 0.00000000 1.0
