Basic Information
Formula
Pr7GaI12
MP-ID
mp-3296119
Elements
3
Sites
20
Density
5.2104
g/cm³
Volume
821.90
ų
Cell a
10.0259
Å
Cell b
10.0259
Å
Cell c
10.0259
Å
α Angle
107.73
°
β Angle
107.73
°
γ Angle
107.73
°
Space Group
R-3
Point Group
-3
Crystal System
Trigonal
Bravais Lattice
hR
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 |
|---|---|---|---|
| 10.30 | 8.5845 | 6.0 | (1,0,0) |
| 10.93 | 8.0975 | 21.7 | (1,0,-1) |
| 15.04 | 5.8905 | 6.8 | (1,1,-1) |
| 17.52 | 5.0619 | 1.1 | (1,1,0) |
| 18.63 | 4.7634 | 6.9 | (2,0,-1) |
| 18.98 | 4.6751 | 2.3 | (2,-1,-1) |
| 20.69 | 4.2923 | 3.5 | (2,0,0) |
| 21.95 | 4.0488 | 2.1 | (2,0,-2) |
| 23.46 | 3.7924 | 5.4 | (2,1,-1) |
| 24.31 | 3.6619 | 19.5 | (2,1,-2) |
| 24.60 | 3.6185 | 4.0 | (1,1,1) |
| 26.99 | 3.3037 | 12.7 | (2,1,0) |
| 28.22 | 3.1618 | 100.0 | (1,0,-3) |
| 28.22 | 3.1618 | 50.5 | (3,0,-1) |
| 28.94 | 3.0850 | 7.1 | (3,0,-2) |
| 29.18 | 3.0606 | 2.7 | (3,-1,-2) |
| 30.35 | 2.9452 | 1.7 | (2,2,-2) |
| 32.34 | 2.7678 | 5.0 | (3,1,-2) |
| 32.98 | 2.7159 | 6.9 | (3,-2,-2) |
| 33.64 | 2.6645 | 3.3 | (2,1,1) |
| 34.84 | 2.5749 | 7.0 | (3,1,-3) |
| 36.04 | 2.4920 | 1.9 | (4,-1,-1) |
| 37.22 | 2.4157 | 1.2 | (3,1,0) |
| 37.77 | 2.3817 | 1.7 | (4,0,-2) |
Energy Properties
Formation Energy/atom
-1.50354
eV/atom
Energy/atom
-27.10227
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-27.1023
eV/atom
Volume/atom
41.10
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
2.0000
μB
Mag. Ordering
FM
Mag. Sites
7
Magnetization/Volume
0.002430
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
I · 0.600
Element Family
Metalloid-Nonmetal
Solute Fraction
0.400
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8237
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.8484
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.938%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.7221
smaller = more stable mixing
VEC
4.200
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7498
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3296119
Reference Citation
The crystal structure and related material properties of Pr7GaI12 were obtained from the Materials Project database (MP-ID: mp-3296119, 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_Pr7GaI12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.02593743
_cell_length_b 10.02593772
_cell_length_c 10.02593781
_cell_angle_alpha 107.73473240
_cell_angle_beta 107.73472668
_cell_angle_gamma 107.73473021
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr7GaI12
_chemical_formula_sum 'Pr7 Ga1 I12'
_cell_volume 821.90478409
_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 0.96356629 0.89157522 0.68134150 1.0
Pr Pr1 1 0.03643371 0.10842478 0.31865850 1.0
Pr Pr2 1 0.10842478 0.31865850 0.03643371 1.0
Pr Pr3 1 0.31865850 0.03643371 0.10842478 1.0
Pr Pr4 1 0.50000000 0.50000000 0.50000000 1.0
Pr Pr5 1 0.89157522 0.68134150 0.96356629 1.0
Pr Pr6 1 0.68134150 0.96356629 0.89157522 1.0
Ga Ga7 1 0.00000000 0.00000000 0.00000000 1.0
I I8 1 0.52445001 0.60638777 0.84436801 1.0
I I9 1 0.47554999 0.39361223 0.15563199 1.0
I I10 1 0.31193237 0.92126211 0.76890138 1.0
I I11 1 0.39361223 0.15563199 0.47554999 1.0
I I12 1 0.92126211 0.76890138 0.31193237 1.0
I I13 1 0.68806763 0.07873789 0.23109862 1.0
I I14 1 0.07873789 0.23109862 0.68806763 1.0
I I15 1 0.76890138 0.31193237 0.92126211 1.0
I I16 1 0.23109862 0.68806763 0.07873789 1.0
I I17 1 0.84436801 0.52445001 0.60638777 1.0
I I18 1 0.15563199 0.47554999 0.39361223 1.0
I I19 1 0.60638777 0.84436801 0.52445001 1.0
