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Er6Ti4Al3Pt16

High-Entropy Materials HEA

MP-ID: mp-3291542 · Space group: R-3m (#166)

Basic Information

Formula
Er6Ti4Al3Pt16
MP-ID
mp-3291542
Elements
4
Sites
29
Density
14.3336
g/cm³
Volume
509.42
ų
Cell a
8.9919
Å
Cell b
8.9376
Å
Cell c
8.9919
Å
α Angle
59.80
°
β Angle
60.00
°
γ Angle
59.80
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
Trigonal R
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
12.07 7.3344 9.2 (1,0,0)
12.17 7.2752 1.1 (0,1,0)
13.97 6.3388 7.0 (1,1,0)
24.27 3.6672 19.3 (2,0,0)
24.47 3.6376 8.9 (0,2,0)
28.16 3.1694 45.5 (2,2,0)
31.48 2.8418 7.6 (3,2,1)
31.64 2.8279 14.2 (2,-1,1)
34.55 2.5957 5.8 (3,1,0)
34.63 2.5905 8.6 (2,-1,-1)
34.84 2.5748 8.0 (1,3,0)
36.76 2.4448 68.0 (3,0,0)
36.83 2.4404 42.7 (2,2,-1)
36.93 2.4338 11.9 (2,3,0)
37.07 2.4251 9.4 (0,3,0)
40.11 2.2480 100.0 (2,0,-2)
40.37 2.2343 32.4 (2,-2,0)
40.37 2.2343 64.9 (2,4,2)
42.04 2.1493 9.5 (3,1,-1)
42.07 2.1478 4.7 (2,1,-2)
42.07 2.1478 2.3 (2,3,4)
42.22 2.1403 10.5 (2,-2,-1)
42.35 2.1344 11.3 (1,3,-1)
42.80 2.1129 25.9 (3,-1,0)
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Energy Properties

Formation Energy/atom
-1.23665
eV/atom
Energy/atom
-39.14367
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-39.1437
eV/atom
Volume/atom
17.57
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
0.0003
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 · 0.552
Element Family
5d-TM
Solute Fraction
0.448
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1620
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.6610
J/mol·K
Ω Parameter
0.6616
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
9.516%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4431
smaller = more stable mixing
VEC
8.862
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-27.206
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8382
SS Former
0
Phase Tendency
AM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3291542
Reference Citation

The crystal structure and related material properties of Er6Ti4Al3Pt16 were obtained from the Materials Project database (MP-ID: mp-3291542, 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_Er6Ti4Al3Pt16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.99189702
_cell_length_b   8.93758154
_cell_length_c   8.99189657
_cell_angle_alpha   59.79876501
_cell_angle_beta   60.00000166
_cell_angle_gamma   59.79876657
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er6Ti4Al3Pt16
_chemical_formula_sum   'Er6 Ti4 Al3 Pt16'
_cell_volume   509.42465493
_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  0.70702873  0.72240216  0.28528406  1.0
  Er  Er1  1  0.28528406  0.72240216  0.28528406  1.0
  Er  Er2  1  0.71471594  0.27759784  0.29297127  1.0
  Er  Er3  1  0.29297127  0.27759784  0.71471594  1.0
  Er  Er4  1  0.71471594  0.27759784  0.71471594  1.0
  Er  Er5  1  0.28528406  0.72240216  0.70702873  1.0
  Ti  Ti6  1  0.00000000  0.00000000  0.00000000  1.0
  Ti  Ti7  1  0.00000000  0.50000000  0.50000000  1.0
  Ti  Ti8  1  0.50000000  0.50000000  0.00000000  1.0
  Ti  Ti9  1  0.00000000  0.50000000  0.00000000  1.0
  Al  Al10  1  0.00000000  0.00000000  0.50000000  1.0
  Al  Al11  1  0.50000000  0.00000000  0.50000000  1.0
  Al  Al12  1  0.50000000  0.00000000  0.00000000  1.0
  Pt  Pt13  1  0.88506101  0.87309379  0.35678318  1.0
  Pt  Pt14  1  0.87858116  0.36425652  0.87858116  1.0
  Pt  Pt15  1  0.35678318  0.87309379  0.88506101  1.0
  Pt  Pt16  1  0.88506101  0.87309379  0.88506101  1.0
  Pt  Pt17  1  0.11493899  0.12690621  0.64321682  1.0
  Pt  Pt18  1  0.12141884  0.63574348  0.12141884  1.0
  Pt  Pt19  1  0.64321682  0.12690621  0.11493899  1.0
  Pt  Pt20  1  0.11493899  0.12690621  0.11493899  1.0
  Pt  Pt21  1  0.65870539  0.66027301  0.02231622  1.0
  Pt  Pt22  1  0.66595339  0.00213984  0.66595339  1.0
  Pt  Pt23  1  0.02231622  0.66027301  0.65870539  1.0
  Pt  Pt24  1  0.65870539  0.66027301  0.65870539  1.0
  Pt  Pt25  1  0.34129461  0.33972699  0.97768378  1.0
  Pt  Pt26  1  0.33404661  0.99786016  0.33404661  1.0
  Pt  Pt27  1  0.97768378  0.33972699  0.34129461  1.0
  Pt  Pt28  1  0.34129461  0.33972699  0.34129461  1.0
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