Basic Information
Formula
Pr3RuCl3
MP-ID
mp-639135
Elements
3
Sites
28
Density
5.7306
g/cm³
Volume
730.39
ų
Cell a
4.0854
Å
Cell b
12.5037
Å
Cell c
14.2983
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pnma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
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 |
|---|---|---|---|
| 9.40 | 9.4124 | 96.3 | (0,1,1) |
| 9.40 | 9.4123 | 96.3 | (0,1,-1) |
| 12.38 | 7.1491 | 82.6 | (0,0,2) |
| 14.17 | 6.2519 | 5.6 | (0,2,0) |
| 14.27 | 6.2063 | 9.4 | (0,1,2) |
| 14.27 | 6.2063 | 9.4 | (0,1,-2) |
| 15.47 | 5.7282 | 2.6 | (0,2,1) |
| 15.47 | 5.7282 | 2.6 | (0,2,-1) |
| 19.94 | 4.4535 | 1.7 | (0,1,3) |
| 19.94 | 4.4535 | 1.7 | (0,1,-3) |
| 23.47 | 3.7903 | 14.1 | (0,2,3) |
| 23.47 | 3.7903 | 14.1 | (0,2,-3) |
| 23.74 | 3.7476 | 6.0 | (1,1,1) |
| 23.74 | 3.7476 | 6.1 | (1,1,-1) |
| 24.73 | 3.6007 | 29.9 | (0,3,2) |
| 24.73 | 3.6007 | 29.9 | (0,3,-2) |
| 24.91 | 3.5746 | 22.0 | (0,0,4) |
| 25.11 | 3.5471 | 31.4 | (1,0,2) |
| 26.11 | 3.4124 | 3.3 | (1,1,2) |
| 26.11 | 3.4124 | 3.3 | (1,1,-2) |
| 26.80 | 3.3261 | 27.1 | (1,2,1) |
| 26.80 | 3.3261 | 27.1 | (1,2,-1) |
| 28.56 | 3.1259 | 46.3 | (0,4,0) |
| 28.77 | 3.1032 | 2.5 | (0,2,4) |
Energy Properties
Formation Energy/atom
-1.66072
eV/atom
Energy/atom
-5.83307
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-20.4829
eV/atom
Volume/atom
26.09
ų
c/a Ratio
3.4999
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.5502
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.002120
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pr · 0.429
Element Family
N/A
Solute Fraction
0.571
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.435
Family
Pr-rich Multi-Component
Matrix Element
Pr · 0.429
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-639135
Reference Citation
The crystal structure and related material properties of Pr3RuCl3 were obtained from the Materials Project database (MP-ID: mp-639135, 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_Pr3RuCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08539158
_cell_length_b 12.50369992
_cell_length_c 14.29827916
_cell_angle_alpha 89.99965856
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr3RuCl3
_chemical_formula_sum 'Pr12 Ru4 Cl12'
_cell_volume 730.39199350
_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 0.25000000 0.83593567 0.08923740 1.0
Pr Pr1 1 0.25000000 0.41720293 0.85917991 1.0
Pr Pr2 1 0.25000000 0.08287219 0.35930552 1.0
Pr Pr3 1 0.75000000 0.91713610 0.64078881 1.0
Pr Pr4 1 0.75000000 0.16409487 0.91073242 1.0
Pr Pr5 1 0.75000000 0.82398213 0.39952138 1.0
Pr Pr6 1 0.75000000 0.58282408 0.14072099 1.0
Pr Pr7 1 0.25000000 0.66399552 0.58928433 1.0
Pr Pr8 1 0.25000000 0.17602317 0.60054431 1.0
Pr Pr9 1 0.75000000 0.33596488 0.41073028 1.0
Pr Pr10 1 0.75000000 0.67599838 0.89943334 1.0
Pr Pr11 1 0.25000000 0.32402750 0.10055130 1.0
Ru Ru12 1 0.25000000 0.90020585 0.51227696 1.0
Ru Ru13 1 0.75000000 0.40023490 0.98773180 1.0
Ru Ru14 1 0.25000000 0.59977797 0.01227432 1.0
Ru Ru15 1 0.75000000 0.09975791 0.48773579 1.0
Cl Cl16 1 0.75000000 0.90132567 0.95510174 1.0
Cl Cl17 1 0.25000000 0.09870932 0.04487174 1.0
Cl Cl18 1 0.25000000 0.40133584 0.54488572 1.0
Cl Cl19 1 0.75000000 0.93808554 0.21402342 1.0
Cl Cl20 1 0.75000000 0.59863361 0.45513904 1.0
Cl Cl21 1 0.75000000 0.21578607 0.23601968 1.0
Cl Cl22 1 0.25000000 0.06187983 0.78596703 1.0
Cl Cl23 1 0.25000000 0.71576363 0.26400005 1.0
Cl Cl24 1 0.75000000 0.28424995 0.73594349 1.0
Cl Cl25 1 0.75000000 0.56176397 0.71402323 1.0
Cl Cl26 1 0.25000000 0.43822842 0.28596300 1.0
Cl Cl27 1 0.25000000 0.78420309 0.76401201 1.0
