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Pr3I

Traditional Materials TRA

MP-ID: mp-975592 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula
Pr3I
MP-ID
mp-975592
Elements
2
Sites
8
Density
7.0333
g/cm³
Volume
259.53
ų
Cell a
7.1480
Å
Cell b
7.1480
Å
Cell c
5.8653
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 22)
2θd (Å)Ihkl
28.85 3.0952 23.2 (2,0,-2,0)
30.48 2.9327 26.8 (0,0,0,2)
32.71 2.7374 100.0 (2,0,-2,1)
42.46 2.1288 5.4 (2,-2,0,2)
42.46 2.1288 10.8 (2,0,-2,2)
51.11 1.7870 18.8 (4,-2,-2,0)
55.60 1.6530 21.9 (2,0,-2,3)
59.75 1.5476 2.0 (4,0,-4,0)
60.69 1.5260 22.4 (4,-2,-2,2)
62.02 1.4964 5.2 (4,-4,0,1)
62.02 1.4964 10.5 (4,0,-4,1)
63.44 1.4663 3.3 (0,0,0,4)
68.56 1.3687 1.3 (4,-4,0,2)
68.56 1.3687 2.6 (4,0,-4,2)
71.15 1.3251 3.5 (2,0,-2,4)
78.89 1.2134 2.6 (4,-4,0,3)
78.89 1.2134 5.3 (4,0,-4,3)
82.44 1.1699 1.6 (6,-2,-4,0)
84.44 1.1473 4.5 (6,-4,-2,1)
84.44 1.1473 8.9 (6,-2,-4,1)
85.70 1.1336 8.7 (4,-2,-2,4)
89.30 1.0969 6.0 (2,0,-2,5)
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Energy Properties

Formation Energy/atom
-0.24366
eV/atom
Energy/atom
-4.22127
eV/atom
Energy above Hull
0.3443
eV/atom
Uncorrected Energy
-4.1265
eV/atom
Volume/atom
32.44
ų
c/a Ratio
0.8206

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0017
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pr · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.441
Family
Binary Alloy
Matrix Element
Pr · 0.750

Related Tasks

Related computation task IDs (5)
aaadcacj aaadmhlu aaadvbun aaaeplku aaafaznn

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-975592
Reference Citation

The crystal structure and related material properties of Pr3I were obtained from the Materials Project database (MP-ID: mp-975592, 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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# generated using pymatgen
data_Pr3I
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.14800842
_cell_length_b   7.14800842
_cell_length_c   5.86530200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000389
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr3I
_chemical_formula_sum   'Pr6 I2'
_cell_volume   259.53211388
_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
  Pr  Pr0  1  0.83315100  0.16684900  0.75000000  1.0
  Pr  Pr1  1  0.33369800  0.16684900  0.75000000  1.0
  Pr  Pr2  1  0.83315100  0.66630200  0.75000000  1.0
  Pr  Pr3  1  0.16684900  0.83315100  0.25000000  1.0
  Pr  Pr4  1  0.66630200  0.83315100  0.25000000  1.0
  Pr  Pr5  1  0.16684900  0.33369800  0.25000000  1.0
  I  I6  1  0.66666700  0.33333300  0.25000000  1.0
  I  I7  1  0.33333300  0.66666700  0.75000000  1.0
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