Basic Information
Formula
Pr3HgI3
MP-ID
mp-3293786
Elements
3
Sites
28
Density
6.3922
g/cm³
Volume
1,043.28
ų
Cell a
11.0664
Å
Cell b
11.0664
Å
Cell c
11.0664
Å
α Angle
109.47
°
β Angle
109.47
°
γ Angle
109.47
°
Space Group
I4_132
Point Group
432
Crystal System
Cubic
Bravais Lattice
cI
Stability
Yes
Packing Fraction
0.6802
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 |
|---|---|---|---|
| 9.79 | 9.0357 | 28.9 | (1,0,-1) |
| 22.00 | 4.0409 | 7.2 | (2,1,-2) |
| 24.13 | 3.6888 | 4.8 | (3,-1,-1) |
| 26.09 | 3.4152 | 4.2 | (3,-1,-2) |
| 27.93 | 3.1946 | 100.0 | (2,2,-2) |
| 29.66 | 3.0119 | 5.6 | (3,0,-3) |
| 32.88 | 2.7244 | 3.7 | (4,-1,-2) |
| 35.83 | 2.5061 | 3.6 | (4,-1,-3) |
| 35.83 | 2.5061 | 4.3 | (3,2,-2) |
| 38.59 | 2.3330 | 1.4 | (4,1,-2) |
| 39.91 | 2.2589 | 49.5 | (4,0,-4) |
| 39.91 | 2.2589 | 24.8 | (4,0,0) |
| 41.19 | 2.1915 | 3.0 | (4,1,-4) |
| 46.03 | 1.9718 | 3.6 | (5,-1,-4) |
| 47.18 | 1.9264 | 2.4 | (5,-3,-3) |
| 49.41 | 1.8444 | 19.4 | (6,-2,-2) |
| 49.41 | 1.8444 | 6.5 | (2,2,2) |
| 50.50 | 1.8071 | 3.8 | (6,-2,-3) |
| 52.63 | 1.7389 | 3.2 | (6,-3,-3) |
| 52.63 | 1.7389 | 1.2 | (6,-4,-1) |
| 56.72 | 1.6229 | 3.8 | (6,1,-4) |
| 57.72 | 1.5973 | 11.7 | (4,4,-4) |
| 58.70 | 1.5729 | 2.3 | (6,-2,-5) |
| 62.53 | 1.4855 | 1.1 | (7,-3,-4) |
Energy Properties
Formation Energy/atom
-1.20272
eV/atom
Energy/atom
-31.38211
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-31.3821
eV/atom
Volume/atom
37.26
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0004
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pr · 0.429
Element Family
Lanthanide
Solute Fraction
0.571
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0042
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.3493
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.189%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.7092
smaller = more stable mixing
VEC
5.143
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9141
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293786
Reference Citation
The crystal structure and related material properties of Pr3HgI3 were obtained from the Materials Project database (MP-ID: mp-3293786, 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_Pr3HgI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.06643801
_cell_length_b 11.06643853
_cell_length_c 11.06643864
_cell_angle_alpha 109.47122265
_cell_angle_beta 109.47122360
_cell_angle_gamma 109.47121929
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr3HgI3
_chemical_formula_sum 'Pr12 Hg4 I12'
_cell_volume 1043.28196989
_cell_formula_units_Z 4
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 0.47641967 0.48821034 0.23821034 1.0
Pr Pr1 1 0.75000000 0.23821034 0.26178966 1.0
Pr Pr2 1 0.75000000 0.01178966 0.48821034 1.0
Pr Pr3 1 0.23821034 0.47641967 0.48821034 1.0
Pr Pr4 1 0.26178966 0.75000000 0.23821034 1.0
Pr Pr5 1 0.02358033 0.26178966 0.01178966 1.0
Pr Pr6 1 0.01178966 0.02358033 0.26178966 1.0
Pr Pr7 1 0.48821034 0.75000000 0.01178966 1.0
Pr Pr8 1 0.48821034 0.23821034 0.47641967 1.0
Pr Pr9 1 0.01178966 0.48821034 0.75000000 1.0
Pr Pr10 1 0.26178966 0.01178966 0.02358033 1.0
Pr Pr11 1 0.23821034 0.26178966 0.75000000 1.0
Hg Hg12 1 0.25000000 0.25000000 0.25000000 1.0
Hg Hg13 1 0.50000000 0.00000000 0.25000000 1.0
Hg Hg14 1 0.00000000 0.25000000 0.50000000 1.0
Hg Hg15 1 0.25000000 0.50000000 0.00000000 1.0
I I16 1 0.25000000 0.75752749 0.74247251 1.0
I I17 1 0.51505498 0.50752749 0.75752749 1.0
I I18 1 0.98494502 0.74247251 0.99247251 1.0
I I19 1 0.74247251 0.25000000 0.75752749 1.0
I I20 1 0.99247251 0.98494502 0.74247251 1.0
I I21 1 0.25000000 0.99247251 0.50752749 1.0
I I22 1 0.75752749 0.51505498 0.50752749 1.0
I I23 1 0.50752749 0.25000000 0.99247251 1.0
I I24 1 0.75752749 0.74247251 0.25000000 1.0
I I25 1 0.74247251 0.99247251 0.98494502 1.0
I I26 1 0.99247251 0.50752749 0.25000000 1.0
I I27 1 0.50752749 0.75752749 0.51505498 1.0
