NaEr(PtRh)2
High-Entropy Materials HEAMP-ID: mp-3252495 · Space group: Imm2 (#44)
Basic Information
Formula
NaEr(PtRh)2
MP-ID
mp-3252495
Elements
4
Sites
6
Density
12.5391
g/cm³
Volume
104.12
ų
Cell a
5.2805
Å
Cell b
5.2805
Å
Cell c
5.2805
Å
α Angle
119.67
°
β Angle
120.32
°
γ Angle
90.01
°
Space Group
Imm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oI
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 |
|---|---|---|---|
| 20.53 | 4.3256 | 25.1 | (1,0,-1) |
| 20.67 | 4.2976 | 100.0 | (1,0,0) |
| 23.83 | 3.7341 | 20.6 | (0,0,1) |
| 23.83 | 3.7335 | 26.2 | (1,1,-1) |
| 33.95 | 2.6402 | 22.8 | (2,0,-1) |
| 33.95 | 2.6402 | 7.6 | (0,2,-1) |
| 34.12 | 2.6276 | 27.0 | (1,-1,1) |
| 39.93 | 2.2577 | 75.7 | (1,0,-2) |
| 39.93 | 2.2577 | 75.7 | (0,1,1) |
| 40.01 | 2.2534 | 17.8 | (2,1,-2) |
| 40.01 | 2.2534 | 17.8 | (1,2,-1) |
| 40.08 | 2.2495 | 72.3 | (2,1,-1) |
| 40.15 | 2.2457 | 50.8 | (2,-1,0) |
| 40.15 | 2.2457 | 16.9 | (1,-2,1) |
| 41.76 | 2.1628 | 43.4 | (2,0,-2) |
| 41.76 | 2.1628 | 43.4 | (0,2,0) |
| 42.05 | 2.1488 | 89.3 | (2,0,0) |
| 48.78 | 1.8670 | 12.5 | (0,0,2) |
| 48.78 | 1.8670 | 12.5 | (2,-2,0) |
| 48.78 | 1.8667 | 12.6 | (2,2,-2) |
| 53.22 | 1.7213 | 2.1 | (2,-1,-2) |
| 53.40 | 1.7158 | 9.3 | (3,0,-2) |
| 53.40 | 1.7158 | 4.7 | (1,2,0) |
| 53.40 | 1.7158 | 4.7 | (0,3,-1) |
Energy Properties
Formation Energy/atom
-0.69347
eV/atom
Energy/atom
-32.14972
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-32.1497
eV/atom
Volume/atom
17.35
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
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pt · 0.333
Element Family
5d-TM
Solute Fraction
0.667
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3297
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.0548
J/mol·K
Ω Parameter
0.6391
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.947%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5704
smaller = more stable mixing
VEC
8.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-30.929
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9591
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3252495
Reference Citation
The crystal structure and related material properties of NaEr(PtRh)2 were obtained from the Materials Project database (MP-ID: mp-3252495, 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
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_NaEr(PtRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28049368
_cell_length_b 5.28049215
_cell_length_c 5.28049351
_cell_angle_alpha 119.67105976
_cell_angle_beta 120.31620768
_cell_angle_gamma 90.01193678
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaEr(PtRh)2
_chemical_formula_sum 'Na1 Er1 Pt2 Rh2'
_cell_volume 104.11972491
_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 0.87529267 0.12529267 0.75000000 1.0
Er Er1 1 0.12206644 0.87206644 0.25000000 1.0
Pt Pt2 1 0.50100712 0.50037306 0.49936594 1.0
Pt Pt3 1 0.50100712 0.00164018 0.00063406 1.0
Rh Rh4 1 0.49983941 0.50031382 0.99952559 1.0
Rh Rh5 1 0.00078623 0.50031382 0.50047441 1.0
