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Er16In6PtRh

High-Entropy Materials HEA

MP-ID: mp-3291227 · Space group: P3m1 (#156)

Basic Information

Formula
Er16In6PtRh
MP-ID
mp-3291227
Elements
4
Sites
24
Density
9.5218
g/cm³
Volume
638.81
ų
Cell a
10.3013
Å
Cell b
10.3013
Å
Cell c
6.9512
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P3m1
Point Group
3m
Crystal System
Trigonal
Bravais Lattice
Trigonal P
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
9.91 8.9212 2.1 (1,0,-1,0)
16.16 5.4832 4.1 (1,0,-1,1)
17.22 5.1506 1.4 (2,-1,-1,0)
25.63 3.4756 2.0 (0,0,0,2)
27.54 3.2385 2.1 (1,0,-1,2)
29.44 3.0338 27.7 (3,-1,-2,1)
31.04 2.8810 14.7 (2,-1,-1,2)
32.66 2.7416 100.0 (2,0,-2,2)
32.76 2.7340 14.7 (3,0,-3,1)
34.84 2.5753 98.4 (4,-2,-2,0)
36.31 2.4743 1.2 (4,-1,-3,0)
37.15 2.4201 3.6 (3,-1,-2,2)
39.90 2.2595 6.3 (3,0,-3,2)
40.21 2.2427 7.3 (1,0,-1,3)
43.75 2.0692 2.9 (2,2,-4,2)
43.75 2.0692 5.8 (4,-2,-2,2)
44.04 2.0562 4.1 (2,0,-2,3)
44.97 2.0157 2.0 (4,-3,-1,2)
46.24 1.9633 3.5 (5,-2,-3,1)
46.24 1.9633 1.8 (3,-5,2,1)
47.62 1.9097 3.3 (3,-1,-2,3)
48.50 1.8771 21.1 (4,0,-4,2)
48.57 1.8746 1.7 (5,-1,-4,1)
48.57 1.8746 3.3 (5,-4,-1,1)
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Energy Properties

Formation Energy/atom
-0.60874
eV/atom
Energy/atom
-32.02135
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-32.0214
eV/atom
Volume/atom
26.62
ų
c/a Ratio
0.6748

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.6634
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.001040
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Er · 0.667
Element Family
Lanthanide
Solute Fraction
0.333
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8817
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.3306
J/mol·K
Ω Parameter
81.6955
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
6.258%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3375
smaller = more stable mixing
VEC
9.542
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.133
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6360
SS Former
1
Phase Tendency
SS

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3291227
Reference Citation

The crystal structure and related material properties of Er16In6PtRh were obtained from the Materials Project database (MP-ID: mp-3291227, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Er16In6PtRh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.30126508
_cell_length_b   10.30126381
_cell_length_c   6.95118580
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999474
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er16In6PtRh
_chemical_formula_sum   'Er16 In6 Pt1 Rh1'
_cell_volume   638.80840892
_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
  Er  Er0  1  0.53119923  0.06239847  0.79410145  1.0
  Er  Er1  1  0.93760153  0.46880077  0.79410145  1.0
  Er  Er2  1  0.53119923  0.46880077  0.79410145  1.0
  Er  Er3  1  0.46656126  0.93312352  0.29264862  1.0
  Er  Er4  1  0.06687648  0.53343874  0.29264862  1.0
  Er  Er5  1  0.46656126  0.53343874  0.29264862  1.0
  Er  Er6  1  0.82501332  0.65002665  0.50182575  1.0
  Er  Er7  1  0.34997335  0.17498668  0.50182575  1.0
  Er  Er8  1  0.82501332  0.17498668  0.50182575  1.0
  Er  Er9  1  0.17606681  0.35213362  0.00202740  1.0
  Er  Er10  1  0.64786638  0.82393319  0.00202740  1.0
  Er  Er11  1  0.17606681  0.82393319  0.00202740  1.0
  Er  Er12  1  0.66666700  0.33333300  0.16966749  1.0
  Er  Er13  1  0.33333300  0.66666700  0.67373188  1.0
  Er  Er14  1  0.00000000  0.00000000  0.77667857  1.0
  Er  Er15  1  0.00000000  0.00000000  0.27657688  1.0
  In  In16  1  0.83660054  0.67320008  0.03908634  1.0
  In  In17  1  0.32679992  0.16339946  0.03908634  1.0
  In  In18  1  0.83660054  0.16339946  0.03908634  1.0
  In  In19  1  0.16338712  0.32677423  0.53930472  1.0
  In  In20  1  0.67322577  0.83661288  0.53930472  1.0
  In  In21  1  0.16338712  0.83661288  0.53930472  1.0
  Pt  Pt22  1  0.66666700  0.33333300  0.56581231  1.0
  Rh  Rh23  1  0.33333300  0.66666700  0.06645303  1.0
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