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Er6ZrAl15Os7

High-Entropy Materials HEA

MP-ID: mp-3296195 · Space group: R3m (#160)

Basic Information

Formula
Er6ZrAl15Os7
MP-ID
mp-3296195
Elements
4
Sites
29
Density
9.3801
g/cm³
Volume
501.19
ų
Cell a
8.9182
Å
Cell b
8.9182
Å
Cell c
8.9139
Å
α Angle
59.98
°
β Angle
59.98
°
γ Angle
60.00
°
Space Group
R3m
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
14.05 6.3046 1.9 (1,1,0)
19.91 4.4591 9.9 (2,1,1)
19.92 4.4569 22.2 (1,0,-1)
23.39 3.8026 5.7 (2,0,1)
23.40 3.8020 5.3 (2,1,0)
23.41 3.8006 2.9 (1,0,2)
24.45 3.6405 12.4 (2,0,0)
24.47 3.6382 3.2 (0,0,2)
28.31 3.1523 97.6 (2,2,0)
28.31 3.1523 48.8 (0,2,2)
30.91 2.8934 4.4 (3,1,1)
30.91 2.8934 22.2 (2,-1,0)
30.91 2.8925 7.1 (2,0,-1)
30.92 2.8916 12.2 (1,0,-2)
34.85 2.5745 8.7 (3,0,1)
34.85 2.5740 25.5 (3,1,0)
34.87 2.5728 9.0 (1,0,3)
37.04 2.4270 9.9 (3,0,2)
37.04 2.4270 19.7 (3,3,1)
37.05 2.4267 11.0 (3,1,3)
37.05 2.4262 3.0 (2,0,3)
37.07 2.4255 8.4 (0,0,3)
40.46 2.2295 64.3 (4,2,2)
40.46 2.2295 32.2 (2,4,2)
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Energy Properties

Formation Energy/atom
-0.68897
eV/atom
Energy/atom
-24.76416
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-24.7642
eV/atom
Volume/atom
17.28
ų
c/a Ratio
0.9995

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0088
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Al · 0.517
Element Family
PostTransition-Noble
Solute Fraction
0.483
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1262
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.3630
J/mol·K
Ω Parameter
2.0523
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
9.760%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3345
smaller = more stable mixing
VEC
6.103
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-7.879
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8124
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3296195
Reference Citation

The crystal structure and related material properties of Er6ZrAl15Os7 were obtained from the Materials Project database (MP-ID: mp-3296195, 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_Er6ZrAl15Os7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.91816156
_cell_length_b   8.91816038
_cell_length_c   8.91388124
_cell_angle_alpha   59.98411905
_cell_angle_beta   59.98411689
_cell_angle_gamma   60.00000247
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er6ZrAl15Os7
_chemical_formula_sum   'Er6 Zr1 Al15 Os7'
_cell_volume   501.18512296
_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  0.70683731  0.70683731  0.28730529  1.0
  Er  Er1  1  0.29902008  0.70683731  0.28730529  1.0
  Er  Er2  1  0.70683731  0.29902008  0.28730529  1.0
  Er  Er3  1  0.28816768  0.28816768  0.71378465  1.0
  Er  Er4  1  0.70987999  0.28816768  0.71378465  1.0
  Er  Er5  1  0.28816768  0.70987999  0.71378465  1.0
  Zr  Zr6  1  0.88085142  0.88085142  0.35744275  1.0
  Al  Al7  1  0.87832764  0.36362494  0.87971877  1.0
  Al  Al8  1  0.36362494  0.87832764  0.87971877  1.0
  Al  Al9  1  0.87832764  0.87832764  0.87971877  1.0
  Al  Al10  1  0.12378120  0.12378120  0.62865741  1.0
  Al  Al11  1  0.12141183  0.63639424  0.12078410  1.0
  Al  Al12  1  0.63639424  0.12141183  0.12078410  1.0
  Al  Al13  1  0.12141183  0.12141183  0.12078410  1.0
  Al  Al14  1  0.66941323  0.66941323  0.99176130  1.0
  Al  Al15  1  0.66572017  0.99535160  0.67320906  1.0
  Al  Al16  1  0.99535160  0.66572017  0.67320906  1.0
  Al  Al17  1  0.66572017  0.66572017  0.67320906  1.0
  Al  Al18  1  0.33115630  0.33115630  0.00653010  1.0
  Al  Al19  1  0.33220892  0.00437048  0.33121267  1.0
  Al  Al20  1  0.00437048  0.33220892  0.33121267  1.0
  Al  Al21  1  0.33220892  0.33220892  0.33121267  1.0
  Os  Os22  1  0.00344790  0.00344790  0.98965530  1.0
  Os  Os23  1  0.00063423  0.00063423  0.50222522  1.0
  Os  Os24  1  0.49650532  0.00063423  0.50222522  1.0
  Os  Os25  1  0.00063423  0.49650532  0.50222522  1.0
  Os  Os26  1  0.49937896  0.49937896  0.00041129  1.0
  Os  Os27  1  0.00083280  0.49937896  0.00041129  1.0
  Os  Os28  1  0.49937896  0.00083280  0.00041129  1.0
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