Er6ZrAl15Os7

High-Entropy Materials HEA

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

Materials Project API

Basic Information

Formula

Er6ZrAl15Os7

MP-ID

mp-3296195

Elements

Sites

Density

9.3801

g/cm³

Volume

501.19

Å³

Cell a

8.9182

Cell b

8.9182

Cell c

8.9139

α Angle

59.98

β Angle

59.98

γ Angle

60.00

Space Group

R3m

Point Group

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
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

Å³

c/a Ratio

0.9995

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0088

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

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

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfoat

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

3D Crystal Structure Rendering

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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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