ZrBeNb4Sn3

High-Entropy Materials HEA

MP-ID: mp-3296789 · Space group: Ama2 (#40)

Materials Project API

Basic Information

Formula

ZrBeNb4Sn3

MP-ID

mp-3296789

Elements

Sites

Density

8.2441

g/cm³

Volume

333.55

Å³

Cell a

8.3180

Cell b

8.2887

Cell c

5.5798

α Angle

90.00

β Angle

90.00

γ Angle

119.88

Space Group

Ama2

Point Group

mm2

Crystal System

Orthorhombic

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
12.27	7.2121	7.0	(1,0,0)
12.32	7.1866	15.2	(1,-1,0)
21.36	4.1590	3.4	(2,-1,0)
21.44	4.1443	1.8	(1,-2,0)
26.73	3.3346	6.9	(2,-1,1)
26.80	3.3270	4.2	(1,-2,1)
32.08	2.7899	41.6	(0,0,2)
32.87	2.7245	7.7	(3,-1,0)
32.87	2.7245	7.7	(2,1,0)
32.92	2.7204	12.1	(3,-2,0)
33.01	2.7136	19.0	(2,-3,0)
34.47	2.6020	4.8	(1,0,2)
34.49	2.6008	8.5	(1,-1,2)
36.71	2.4483	68.3	(3,-1,1)
36.75	2.4453	32.7	(3,-2,1)
36.75	2.4453	32.7	(1,2,1)
36.83	2.4403	65.3	(2,-3,1)
37.41	2.4040	37.4	(3,0,0)
37.55	2.3955	34.7	(3,-3,0)
37.55	2.3955	34.7	(0,3,0)
38.87	2.3169	100.0	(2,-1,2)
38.91	2.3144	50.1	(1,-2,2)
40.90	2.2066	5.8	(2,0,2)
40.95	2.2037	13.4	(2,-2,2)

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Energy Properties

Formation Energy/atom

-0.35144

eV/atom

Energy/atom

-22.60284

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.6028

eV/atom

Volume/atom

18.53

Å³

c/a Ratio

0.6708

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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

Nb · 0.444

Element Family

4d-TM

Solute Fraction

0.556

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2149

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.1006

J/mol·K

Ω Parameter

6.1757

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.649%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2095

smaller = more stable mixing

VEC

4.222

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

2.945

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8764

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfoxp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296789

Reference Citation

The crystal structure and related material properties of ZrBeNb4Sn3 were obtained from the Materials Project database (MP-ID: mp-3296789, 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_ZrBeNb4Sn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.31802415
_cell_length_b   8.28865146
_cell_length_c   5.57979415
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.88326420
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrBeNb4Sn3
_chemical_formula_sum   'Zr2 Be2 Nb8 Sn6'
_cell_volume   333.55121469
_cell_formula_units_Z   2
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  0.74980298  0.74745536  0.25000000  1.0
  Zr  Zr1  1  0.74980298  0.00234662  0.75000000  1.0
  Be  Be2  1  0.01193362  0.00596681  0.00000000  1.0
  Be  Be3  1  0.01193362  0.00596681  0.50000000  1.0
  Nb  Nb4  1  0.33426406  0.66713253  0.00000000  1.0
  Nb  Nb5  1  0.66551716  0.33275758  0.50000000  1.0
  Nb  Nb6  1  0.66551716  0.33275758  0.00000000  1.0
  Nb  Nb7  1  0.33426406  0.66713253  0.50000000  1.0
  Nb  Nb8  1  0.25006590  0.99525881  0.25000000  1.0
  Nb  Nb9  1  0.25006590  0.25480709  0.75000000  1.0
  Nb  Nb10  1  0.99693901  0.75167928  0.75000000  1.0
  Nb  Nb11  1  0.99693901  0.24526073  0.25000000  1.0
  Sn  Sn12  1  0.60370357  0.00083657  0.25000000  1.0
  Sn  Sn13  1  0.60370357  0.60286700  0.75000000  1.0
  Sn  Sn14  1  0.00141796  0.39901653  0.75000000  1.0
  Sn  Sn15  1  0.00141796  0.60240143  0.25000000  1.0
  Sn  Sn16  1  0.38635474  0.38628908  0.25000000  1.0
  Sn  Sn17  1  0.38635474  0.00006666  0.75000000  1.0

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