Pr8Y12Ga3Si13
High-Entropy Materials HEAMP-ID: mp-3293128 · Space group: P1 (#1)
Basic Information
Formula
Pr8Y12Ga3Si13
MP-ID
mp-3293128
Elements
4
Sites
36
Density
5.1404
g/cm³
Volume
894.30
ų
Cell a
7.5720
Å
Cell b
7.8861
Å
Cell c
14.9765
Å
α Angle
89.99
°
β Angle
90.06
°
γ Angle
90.04
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
aP
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 |
|---|---|---|---|
| 5.90 | 14.9765 | 2.3 | (0,0,1) |
| 11.82 | 7.4883 | 3.4 | (0,0,2) |
| 12.69 | 6.9781 | 4.1 | (0,1,1) |
| 12.69 | 6.9776 | 12.5 | (0,1,-1) |
| 17.27 | 5.1343 | 3.4 | (1,-1,-1) |
| 17.28 | 5.1315 | 5.1 | (1,-1,1) |
| 17.28 | 5.1308 | 3.1 | (1,1,-1) |
| 17.29 | 5.1284 | 4.2 | (1,1,1) |
| 20.11 | 4.4156 | 1.8 | (1,-1,-2) |
| 20.12 | 4.4132 | 2.0 | (1,1,-2) |
| 21.06 | 4.2182 | 18.1 | (0,1,3) |
| 21.06 | 4.2179 | 24.8 | (0,1,-3) |
| 22.55 | 3.9430 | 19.1 | (0,2,0) |
| 23.50 | 3.7860 | 13.2 | (2,0,0) |
| 23.76 | 3.7441 | 64.0 | (0,0,4) |
| 24.14 | 3.6870 | 3.9 | (1,-1,-3) |
| 24.15 | 3.6856 | 3.5 | (1,1,-3) |
| 24.16 | 3.6840 | 1.9 | (1,-1,3) |
| 24.17 | 3.6830 | 2.3 | (1,1,3) |
| 24.24 | 3.6715 | 2.7 | (2,0,-1) |
| 24.25 | 3.6696 | 3.6 | (2,0,1) |
| 25.46 | 3.4983 | 18.4 | (1,-2,0) |
| 25.48 | 3.4962 | 14.8 | (1,2,0) |
| 25.53 | 3.4890 | 7.0 | (0,2,2) |
Energy Properties
Formation Energy/atom
-0.81958
eV/atom
Energy/atom
-18.24686
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-18.2469
eV/atom
Volume/atom
24.84
ų
c/a Ratio
1.9779
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.4371
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.001610
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Si · 0.361
Element Family
Metalloid-Nonmetal
Solute Fraction
0.639
Interstitial Fraction
0.361
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2753
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.6031
J/mol·K
Ω Parameter
0.6497
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
20.071%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3497
smaller = more stable mixing
VEC
3.361
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-24.522
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9200
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293128
Reference Citation
The crystal structure and related material properties of Pr8Y12Ga3Si13 were obtained from the Materials Project database (MP-ID: mp-3293128, 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_Pr8Y12Ga3Si13
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.57197088
_cell_length_b 7.88608676
_cell_length_c 14.97653316
_cell_angle_alpha 89.99492448
_cell_angle_beta 90.06220655
_cell_angle_gamma 90.04182546
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr8Y12Ga3Si13
_chemical_formula_sum 'Pr8 Y12 Ga3 Si13'
_cell_volume 894.29624089
_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
Pr Pr0 1 0.02260617 0.17862230 0.40101811 1.0
Pr Pr1 1 0.52271543 0.32140876 0.40067584 1.0
Pr Pr2 1 0.47894522 0.67777156 0.89945854 1.0
Pr Pr3 1 0.47875161 0.68164944 0.59950581 1.0
Pr Pr4 1 0.97726821 0.82075154 0.59985290 1.0
Pr Pr5 1 0.97848150 0.82243769 0.89943520 1.0
Pr Pr6 1 0.52099580 0.31897078 0.10038318 1.0
Pr Pr7 1 0.02152086 0.18121182 0.10052929 1.0
Y Y8 1 0.32218956 0.17578788 0.62404987 1.0
Y Y9 1 0.67948055 0.82214467 0.37695722 1.0
Y Y10 1 0.65671036 0.99044601 0.74986944 1.0
Y Y11 1 0.18085889 0.67807800 0.37693001 1.0
Y Y12 1 0.82076365 0.32219062 0.87562212 1.0
Y Y13 1 0.82012142 0.32352220 0.62300518 1.0
Y Y14 1 0.84333575 0.49043194 0.25146398 1.0
Y Y15 1 0.34365559 0.00890912 0.25060377 1.0
Y Y16 1 0.32120411 0.17714210 0.87559980 1.0
Y Y17 1 0.17789974 0.67432728 0.12409079 1.0
Y Y18 1 0.67854525 0.82563937 0.12394180 1.0
Y Y19 1 0.15621671 0.50864460 0.75092428 1.0
Ga Ga20 1 0.15097491 0.46683773 0.53917131 1.0
Ga Ga21 1 0.84852471 0.53383404 0.03848142 1.0
Ga Ga22 1 0.34876191 0.96623557 0.03851773 1.0
Si Si23 1 0.27390056 0.87754149 0.74922736 1.0
Si Si24 1 0.47269543 0.61439611 0.25073318 1.0
Si Si25 1 0.02710204 0.11421963 0.74975071 1.0
Si Si26 1 0.52742605 0.38610430 0.74920679 1.0
Si Si27 1 0.97294536 0.88633364 0.25115638 1.0
Si Si28 1 0.72618576 0.12151739 0.25103623 1.0
Si Si29 1 0.14677818 0.46818707 0.95952736 1.0
Si Si30 1 0.64574072 0.03164501 0.53820631 1.0
Si Si31 1 0.35602729 0.96955028 0.46126386 1.0
Si Si32 1 0.85370640 0.53191602 0.46028795 1.0
Si Si33 1 0.77481491 0.62237215 0.74936892 1.0
Si Si34 1 0.22593711 0.37791947 0.25111127 1.0
Si Si35 1 0.64621029 0.03130443 0.95903906 1.0
