ZrBe9Mo2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3203615 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

ZrBe9Mo2

MP-ID

mp-3203615

Elements

Sites

Density

4.8933

g/cm³

Volume

123.60

Å³

Cell a

7.5413

Cell b

7.5413

Cell c

7.5413

α Angle

34.63

β Angle

34.63

γ Angle

34.63

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
12.50	7.0820	36.9	(1,1,1)
23.26	3.8242	100.0	(1,0,0)
23.26	3.8242	50.0	(0,1,0)
24.38	3.6509	5.2	(1,1,0)
25.15	3.5410	50.3	(2,2,2)
28.45	3.1371	4.3	(1,1,2)
28.45	3.1371	8.6	(2,1,1)
31.18	2.8683	2.5	(2,1,2)
31.18	2.8683	5.0	(2,2,1)
37.60	2.3924	32.5	(2,2,3)
37.60	2.3924	32.5	(3,2,2)
37.60	2.3924	32.5	(2,3,2)
40.18	2.2446	85.9	(1,0,-1)
41.16	2.1929	12.8	(3,2,3)
41.16	2.1929	25.5	(3,3,2)
42.24	2.1397	3.7	(1,0,2)
42.24	2.1397	7.4	(2,1,0)
46.94	1.9358	33.3	(1,1,-1)
47.99	1.8958	12.8	(2,1,3)
47.99	1.8958	38.3	(3,2,1)
47.99	1.8958	25.5	(2,3,1)
48.85	1.8644	1.8	(3,3,4)
48.85	1.8644	3.7	(4,3,3)
49.96	1.8254	4.7	(2,2,0)

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Energy Properties

Formation Energy/atom

-0.31044

eV/atom

Energy/atom

-9.80506

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-9.8051

eV/atom

Volume/atom

10.30

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

1.0598

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.890%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2381

smaller = more stable mixing

VEC

2.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.357

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)

aaahahbz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3203615

Reference Citation

The crystal structure and related material properties of ZrBe9Mo2 were obtained from the Materials Project database (MP-ID: mp-3203615, 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_ZrBe9Mo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.54131514
_cell_length_b   7.54131421
_cell_length_c   7.54131595
_cell_angle_alpha   34.63102799
_cell_angle_beta   34.63102794
_cell_angle_gamma   34.63102698
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrBe9Mo2
_chemical_formula_sum   'Zr1 Be9 Mo2'
_cell_volume   123.59512536
_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  0.50000000  0.50000000  0.50000000  1.0
  Be  Be2  1  0.33401200  0.33401200  0.33401300  1.0
  Be  Be3  1  0.66598800  0.66598800  0.66598700  1.0
  Be  Be4  1  0.07908154  0.58637775  0.58637775  1.0
  Be  Be5  1  0.58637775  0.58637775  0.07908154  1.0
  Be  Be6  1  0.58637775  0.07908154  0.58637775  1.0
  Be  Be7  1  0.41362225  0.92091846  0.41362225  1.0
  Be  Be8  1  0.92091846  0.41362225  0.41362225  1.0
  Be  Be9  1  0.41362225  0.41362225  0.92091846  1.0
  Mo  Mo10  1  0.14507327  0.14507327  0.14507327  1.0
  Mo  Mo11  1  0.85492673  0.85492673  0.85492673  1.0

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