Basic Information
Formula
Pr(SiAg)2
MP-ID
mp-31203
Elements
3
Sites
5
Density
7.0988
g/cm³
Volume
96.56
ų
Cell a
4.2524
Å
Cell b
4.2524
Å
Cell c
6.1285
Å
α Angle
110.30
°
β Angle
110.30
°
γ Angle
90.00
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
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 |
|---|---|---|---|
| 16.60 | 5.3402 | 7.1 | (0,0,1) |
| 22.50 | 3.9508 | 24.3 | (1,0,-1) |
| 32.81 | 2.7298 | 14.7 | (1,0,-2) |
| 32.81 | 2.7298 | 14.7 | (1,0,1) |
| 33.56 | 2.6701 | 24.2 | (0,0,2) |
| 34.22 | 2.6201 | 100.0 | (1,1,-2) |
| 34.22 | 2.6201 | 33.3 | (1,1,0) |
| 42.52 | 2.1262 | 22.6 | (2,0,-1) |
| 42.52 | 2.1262 | 22.6 | (0,2,-1) |
| 45.43 | 1.9965 | 1.8 | (1,1,-3) |
| 45.43 | 1.9965 | 5.5 | (1,-1,2) |
| 45.94 | 1.9754 | 1.5 | (2,0,-2) |
| 47.64 | 1.9088 | 3.5 | (1,0,-3) |
| 47.64 | 1.9088 | 10.5 | (0,1,-3) |
| 48.63 | 1.8723 | 6.7 | (2,1,-2) |
| 54.72 | 1.6774 | 1.7 | (2,1,-3) |
| 54.72 | 1.6774 | 8.5 | (1,2,-3) |
| 54.72 | 1.6774 | 3.4 | (2,1,0) |
| 55.23 | 1.6633 | 11.3 | (2,0,-3) |
| 55.23 | 1.6633 | 11.3 | (2,0,1) |
| 60.44 | 1.5318 | 4.8 | (1,1,-4) |
| 60.44 | 1.5318 | 9.6 | (1,-1,3) |
| 60.44 | 1.5318 | 4.8 | (1,1,2) |
| 61.70 | 1.5034 | 7.2 | (2,2,-2) |
Energy Properties
Formation Energy/atom
-0.43235
eV/atom
Energy/atom
-4.69874
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-18.3988
eV/atom
Volume/atom
19.31
ų
c/a Ratio
1.4412
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
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
Si · 0.400
Element Family
N/A
Solute Fraction
0.600
Interstitial Fraction
0.400
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.441
Family
Si-rich Multi-Component
Matrix Element
Si · 0.400
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-31203
Reference Citation
The crystal structure and related material properties of Pr(SiAg)2 were obtained from the Materials Project database (MP-ID: mp-31203, 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_Pr(SiAg)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25237607
_cell_length_b 4.25237586
_cell_length_c 6.12852585
_cell_angle_alpha 110.29984783
_cell_angle_beta 110.29985243
_cell_angle_gamma 89.99999732
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr(SiAg)2
_chemical_formula_sum 'Pr1 Si2 Ag2'
_cell_volume 96.56479065
_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 0.00000000 0.00000000 0.00000000 1.0
Si Si1 1 0.60884156 0.60884156 0.21768112 1.0
Si Si2 1 0.39115844 0.39115844 0.78231888 1.0
Ag Ag3 1 0.25000000 0.75000000 0.50000000 1.0
Ag Ag4 1 0.75000000 0.25000000 0.50000000 1.0
