Zr2Be16Ni

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3296419 · Space group: R3m (#160)

Materials Project API

Basic Information

Formula

Zr2Be16Ni

MP-ID

mp-3296419

Elements

Sites

Density

3.5262

g/cm³

Volume

181.46

Å³

Cell a

5.7032

Cell b

5.7032

Cell c

5.7032

α Angle

82.80

β Angle

82.80

γ Angle

82.80

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
15.76	5.6231	10.9	(1,0,0)
21.06	4.2178	14.9	(1,1,0)
23.59	3.7718	100.0	(1,0,-1)
24.17	3.6822	16.4	(1,1,1)
28.50	3.1324	1.5	(1,1,-1)
28.50	3.1324	3.0	(1,-1,1)
31.83	2.8116	4.5	(0,2,0)
31.83	2.8116	2.2	(2,0,0)
34.03	2.6348	51.1	(2,1,0)
35.28	2.5437	19.3	(2,1,1)
37.32	2.4097	4.0	(2,0,-1)
40.00	2.2542	4.8	(2,1,-1)
40.00	2.2542	2.4	(2,-1,1)
41.47	2.1776	32.0	(2,-1,-1)
42.88	2.1089	14.5	(2,2,0)
43.23	2.0929	2.1	(2,2,1)
43.23	2.0929	4.2	(2,1,2)
48.26	1.8859	25.2	(2,0,-2)
48.57	1.8744	9.0	(2,2,-1)
48.57	1.8744	18.0	(3,0,0)
49.51	1.8411	3.8	(2,2,2)
49.52	1.8407	13.8	(3,1,0)
49.52	1.8407	2.8	(3,0,1)
49.83	1.8300	4.0	(1,3,1)

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Energy Properties

Formation Energy/atom

-0.29618

eV/atom

Energy/atom

-6.97454

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-6.9745

eV/atom

Volume/atom

9.55

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Be · 0.842

Element Family

Alkali-AlkEarth

Solute Fraction

0.158

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.5367

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

4.4618

J/mol·K

Ω Parameter

0.8075

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.540%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1100

smaller = more stable mixing

VEC

2.632

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.999

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4885

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.697

Family

Be-rich Multi-Component

Matrix Element

Be · 0.842

Related Tasks

Related computation task IDs (1)

aaahfojj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296419

Reference Citation

The crystal structure and related material properties of Zr2Be16Ni were obtained from the Materials Project database (MP-ID: mp-3296419, 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_Zr2Be16Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.70319798
_cell_length_b   5.70319834
_cell_length_c   5.70319854
_cell_angle_alpha   82.80408046
_cell_angle_beta   82.80407907
_cell_angle_gamma   82.80407135
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2Be16Ni
_chemical_formula_sum   'Zr2 Be16 Ni1'
_cell_volume   181.45933999
_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
  Zr  Zr0  1  0.16152672  0.16152672  0.16152672  1.0
  Zr  Zr1  1  0.83922635  0.83922635  0.83922635  1.0
  Be  Be2  1  0.49885662  0.49885662  0.00326932  1.0
  Be  Be3  1  0.00326732  0.49885562  0.49885762  1.0
  Be  Be4  1  0.49885562  0.00326732  0.49885762  1.0
  Be  Be5  1  0.78246513  0.21541747  0.49798091  1.0
  Be  Be6  1  0.49798191  0.78246413  0.21541747  1.0
  Be  Be7  1  0.21541847  0.49797991  0.78246513  1.0
  Be  Be8  1  0.21541747  0.78246513  0.49798091  1.0
  Be  Be9  1  0.49797991  0.21541847  0.78246513  1.0
  Be  Be10  1  0.78246413  0.49798191  0.21541747  1.0
  Be  Be11  1  0.59921885  0.59921885  0.59921885  1.0
  Be  Be12  1  0.15980980  0.65700495  0.15980880  1.0
  Be  Be13  1  0.15980880  0.15980880  0.65700595  1.0
  Be  Be14  1  0.65700495  0.15980980  0.15980880  1.0
  Be  Be15  1  0.34051004  0.84295502  0.84295602  1.0
  Be  Be16  1  0.84295602  0.84295602  0.34050904  1.0
  Be  Be17  1  0.84295502  0.34051004  0.84295602  1.0
  Ni  Ni18  1  0.40427286  0.40427286  0.40427286  1.0

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