ZrBe9W2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3203459 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

ZrBe9W2

MP-ID

mp-3203459

Elements

Sites

Density

7.2732

g/cm³

Volume

123.29

Å³

Cell a

7.5344

Cell b

7.5344

Cell c

7.5344

α Angle

34.64

β Angle

34.64

γ Angle

34.64

Space Group

R-3m

Point Group

-3m

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
12.51	7.0753	83.0	(1,1,1)
23.28	3.8212	100.0	(1,0,0)
25.17	3.5377	33.6	(2,2,2)
28.48	3.1345	33.5	(2,1,1)
37.63	2.3903	70.2	(3,2,2)
40.21	2.2428	61.1	(1,0,-1)
41.20	2.1910	23.3	(3,3,2)
42.27	2.1380	13.7	(2,1,0)
42.27	2.1380	13.7	(2,0,1)
46.98	1.9343	20.4	(1,1,-1)
48.03	1.8942	47.0	(3,2,1)
48.90	1.8627	11.2	(4,3,3)
50.00	1.8240	9.2	(2,2,0)
52.99	1.7282	2.3	(4,4,3)
52.99	1.7282	4.6	(4,3,4)
56.24	1.6356	18.5	(3,3,1)
58.93	1.5673	2.3	(2,4,2)
58.93	1.5673	4.6	(4,2,2)
61.62	1.5052	9.6	(5,4,4)
63.51	1.4648	12.8	(2,0,-1)
65.09	1.4329	3.9	(4,4,2)
66.02	1.4151	1.1	(1,3,0)
66.02	1.4151	5.7	(3,1,0)
66.02	1.4151	1.5	(5,5,5)

Get direct link

Energy Properties

Formation Energy/atom

-0.29976

eV/atom

Energy/atom

-14.01035

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.0104

eV/atom

Volume/atom

10.27

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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 · 0.750

Element Family

Alkali-AlkEarth

Solute Fraction

0.250

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7215

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

5.9982

J/mol·K

Ω Parameter

1.1049

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.890%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3104

smaller = more stable mixing

VEC

2.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.657

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6567

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.668

Family

Be-rich Multi-Component

Matrix Element

Be · 0.750

Related Tasks

Related computation task IDs (1)

aaahagvz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3203459

Reference Citation

The crystal structure and related material properties of ZrBe9W2 were obtained from the Materials Project database (MP-ID: mp-3203459, 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

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_ZrBe9W2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.53440790
_cell_length_b   7.53440798
_cell_length_c   7.53440774
_cell_angle_alpha   34.63645492
_cell_angle_beta   34.63645402
_cell_angle_gamma   34.63645299
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrBe9W2
_chemical_formula_sum   'Zr1 Be9 W2'
_cell_volume   123.29076451
_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  0.00000000  0.00000000  0.00000000  1.0
  Be  Be1  1  0.41336275  0.92109672  0.41336275  1.0
  Be  Be2  1  0.41336275  0.41336275  0.92109672  1.0
  Be  Be3  1  0.92109672  0.41336275  0.41336275  1.0
  Be  Be4  1  0.58663725  0.07890328  0.58663725  1.0
  Be  Be5  1  0.58663725  0.58663725  0.07890328  1.0
  Be  Be6  1  0.07890328  0.58663725  0.58663725  1.0
  Be  Be7  1  0.66580221  0.66580221  0.66580221  1.0
  Be  Be8  1  0.33419779  0.33419779  0.33419779  1.0
  Be  Be9  1  0.50000000  0.50000000  0.50000000  1.0
  W  W10  1  0.85506097  0.85506097  0.85506097  1.0
  W  W11  1  0.14493903  0.14493903  0.14493903  1.0

Get direct link