Basic Information
Formula
Na(PRh)2
MP-ID
mp-3202236
Elements
3
Sites
5
Density
6.3307
g/cm³
Volume
76.26
ų
Cell a
5.5742
Å
Cell b
5.5742
Å
Cell c
5.5742
Å
α Angle
138.15
°
β Angle
138.15
°
γ Angle
60.67
°
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 |
|---|---|---|---|
| 18.44 | 4.8110 | 100.0 | (1,1,-1) |
| 24.19 | 3.6789 | 3.1 | (1,0,0) |
| 31.78 | 2.8153 | 11.9 | (1,-1,0) |
| 31.78 | 2.8153 | 11.9 | (0,0,1) |
| 35.96 | 2.4977 | 2.2 | (2,1,-1) |
| 35.96 | 2.4977 | 6.6 | (1,2,-1) |
| 37.00 | 2.4298 | 87.0 | (2,0,-1) |
| 37.00 | 2.4298 | 29.0 | (1,1,-2) |
| 37.38 | 2.4055 | 15.1 | (2,2,-2) |
| 45.57 | 1.9907 | 24.1 | (1,-1,1) |
| 45.57 | 1.9907 | 24.1 | (1,-1,-1) |
| 49.56 | 1.8395 | 7.3 | (2,0,0) |
| 49.56 | 1.8395 | 21.8 | (2,0,-2) |
| 49.86 | 1.8288 | 38.4 | (2,2,-1) |
| 49.86 | 1.8288 | 12.8 | (2,2,-3) |
| 52.84 | 1.7326 | 1.8 | (3,2,-2) |
| 52.84 | 1.7326 | 1.8 | (3,2,-3) |
| 57.47 | 1.6037 | 5.4 | (3,3,-3) |
| 59.37 | 1.5568 | 2.3 | (2,1,0) |
| 60.35 | 1.5337 | 3.7 | (3,1,-1) |
| 60.35 | 1.5337 | 3.7 | (1,3,-1) |
| 60.35 | 1.5337 | 7.3 | (3,1,-3) |
| 66.41 | 1.4077 | 7.5 | (2,-2,0) |
| 66.41 | 1.4077 | 7.5 | (0,0,2) |
Energy Properties
Formation Energy/atom
-0.76631
eV/atom
Energy/atom
-14.73447
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-14.7345
eV/atom
Volume/atom
15.25
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
0.0000
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
P · 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
P-rich Multi-Component
Matrix Element
P · 0.400
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3202236
Reference Citation
The crystal structure and related material properties of Na(PRh)2 were obtained from the Materials Project database (MP-ID: mp-3202236, 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_Na(PRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57416527
_cell_length_b 5.57416491
_cell_length_c 5.57416435
_cell_angle_alpha 138.15150432
_cell_angle_beta 138.15149763
_cell_angle_gamma 60.67104603
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na(PRh)2
_chemical_formula_sum 'Na1 P2 Rh2'
_cell_volume 76.26277283
_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
Na Na0 1 0.00000000 0.00000000 0.00000000 1.0
P P1 1 0.38014533 0.38014533 0.00000000 1.0
P P2 1 0.61985467 0.61985467 1.00000000 1.0
Rh Rh3 1 0.75000000 0.25000000 0.50000000 1.0
Rh Rh4 1 0.25000000 0.75000000 0.50000000 1.0
