Navigation

HEAS Data Platform · Materials Science Database

ErHf(ZrPt6)2

High-Entropy Materials HEA

MP-ID: mp-3291790 · Space group: P-6m2 (#187)

Basic Information

Formula
ErHf(ZrPt6)2
MP-ID
mp-3291790
Elements
4
Sites
16
Density
18.1846
g/cm³
Volume
262.00
ų
Cell a
5.7048
Å
Cell b
5.7048
Å
Cell c
9.2959
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-6m2
Point Group
-6m2
Crystal System
Hexagonal
Bravais Lattice
Hexagonal 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
17.95 4.9405 5.9 (1,0,-1,0)
26.33 3.3853 2.5 (1,0,-1,2)
26.33 3.3853 1.3 (0,1,-1,2)
31.36 2.8524 1.3 (2,-1,-1,0)
36.37 2.4703 2.9 (2,-2,0,0)
36.37 2.4703 5.8 (2,0,-2,0)
37.68 2.3874 49.9 (2,0,-2,1)
37.68 2.3874 25.0 (0,2,-2,1)
38.75 2.3240 55.3 (0,0,0,4)
41.39 2.1813 100.0 (2,0,-2,2)
41.39 2.1813 50.0 (0,2,-2,2)
43.01 2.1029 1.4 (1,0,-1,4)
47.05 1.9316 27.0 (2,0,-2,3)
47.05 1.9316 13.5 (0,2,-2,3)
52.84 1.7327 1.4 (3,-1,-2,2)
54.19 1.6927 3.6 (2,0,-2,4)
54.19 1.6927 1.8 (0,2,-2,4)
62.53 1.4855 17.6 (2,0,-2,5)
65.44 1.4262 24.1 (4,-2,-2,0)
65.44 1.4262 12.0 (2,2,-4,0)
71.94 1.3125 29.3 (2,0,-2,6)
78.05 1.2244 3.1 (4,-4,0,1)
78.05 1.2244 6.1 (4,0,-4,1)
78.72 1.2156 14.3 (4,-2,-2,4)
Get direct link

Energy Properties

Formation Energy/atom
-1.16378
eV/atom
Energy/atom
-47.56560
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-47.5656
eV/atom
Volume/atom
16.38
ų
c/a Ratio
1.6295

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0091
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000030
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pt · 0.750
Element Family
5d-TM
Solute Fraction
0.250
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8223
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.8363
J/mol·K
Ω Parameter
0.4565
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
7.661%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4248
smaller = more stable mixing
VEC
9.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-30.938
kJ/mol; negative = exothermic mixing
Entropy Norm
0.5931
SS Former
0
Phase Tendency
AM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3291790
Reference Citation

The crystal structure and related material properties of ErHf(ZrPt6)2 were obtained from the Materials Project database (MP-ID: mp-3291790, 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_ErHf(ZrPt6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.70483823
_cell_length_b   5.70483782
_cell_length_c   9.29587600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001367
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ErHf(ZrPt6)2
_chemical_formula_sum   'Er1 Hf1 Zr2 Pt12'
_cell_volume   262.00376385
_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  0.66666700  0.33333300  0.75000000  1.0
  Hf  Hf1  1  0.33333300  0.66666700  0.25000000  1.0
  Zr  Zr2  1  0.00000000  0.00000000  0.50262063  1.0
  Zr  Zr3  1  0.00000000  0.00000000  0.99737937  1.0
  Pt  Pt4  1  0.17117320  0.34234541  0.75000000  1.0
  Pt  Pt5  1  0.00366267  0.50183134  0.00461763  1.0
  Pt  Pt6  1  0.83024253  0.66048607  0.25000000  1.0
  Pt  Pt7  1  0.33951393  0.16975747  0.25000000  1.0
  Pt  Pt8  1  0.49816866  0.50183134  0.00461763  1.0
  Pt  Pt9  1  0.83024253  0.16975747  0.25000000  1.0
  Pt  Pt10  1  0.49816866  0.50183134  0.49538237  1.0
  Pt  Pt11  1  0.49816866  0.99633733  0.49538237  1.0
  Pt  Pt12  1  0.17117320  0.82882680  0.75000000  1.0
  Pt  Pt13  1  0.65765459  0.82882680  0.75000000  1.0
  Pt  Pt14  1  0.49816866  0.99633733  0.00461763  1.0
  Pt  Pt15  1  0.00366267  0.50183134  0.49538237  1.0
Get direct link