Zr5Sb3Se

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1106288 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Zr5Sb3Se

MP-ID

mp-1106288

Elements

Sites

Density

7.7006

g/cm³

Volume

388.30

Å³

Cell a

8.5516

Cell b

8.5516

Cell c

6.1312

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mcm

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
24.03	3.7030	2.0	(2,0,-2,0)
25.40	3.5072	1.2	(1,1,-2,1)
25.40	3.5072	2.3	(2,-1,-1,1)
29.13	3.0656	14.7	(0,0,0,2)
31.97	2.7992	4.0	(3,-1,-2,0)
31.97	2.7992	2.0	(3,-2,-1,0)
35.25	2.5464	26.3	(2,1,-3,1)
35.25	2.5464	52.7	(3,-1,-2,1)
36.05	2.4914	100.0	(2,-1,-1,2)
36.39	2.4686	43.3	(3,0,-3,0)
36.39	2.4686	21.6	(3,-3,0,0)
38.11	2.3614	3.3	(2,0,-2,2)
42.27	2.1379	1.2	(4,-2,-2,0)
43.80	2.0671	1.9	(3,-1,-2,2)
44.90	2.0187	1.8	(4,-2,-2,1)
46.63	1.9476	8.2	(3,1,-4,1)
46.63	1.9476	16.4	(4,-1,-3,1)
49.21	1.8515	1.3	(4,0,-4,0)
52.16	1.7536	6.5	(2,2,-4,2)
52.16	1.7536	13.0	(4,-2,-2,2)
55.69	1.6506	13.7	(3,-1,-2,3)
55.69	1.6506	6.9	(3,-2,-1,3)
56.18	1.6373	2.6	(3,2,-5,1)
56.18	1.6373	5.2	(5,-2,-3,1)

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Energy Properties

Formation Energy/atom

-0.95371

eV/atom

Energy/atom

-23.75143

eV/atom

Energy above Hull

0.0067

eV/atom

Uncorrected Energy

-23.7514

eV/atom

Volume/atom

21.57

Å³

c/a Ratio

0.7170

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

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

Zr · 0.556

Element Family

4d-TM

Solute Fraction

0.444

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9369

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.7893

J/mol·K

Ω Parameter

0.6290

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.428%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4440

smaller = more stable mixing

VEC

4.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-19.051

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8528

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.703

Family

Zr-based Alloy

Matrix Element

Zr · 0.556

Related Tasks

Related computation task IDs (5)

aaadnlpf aaadtfvh aaaeknlz aaaetllw aaafbtqg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1106288

Reference Citation

The crystal structure and related material properties of Zr5Sb3Se were obtained from the Materials Project database (MP-ID: mp-1106288, 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…

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Raw CIF Data

# generated using pymatgen
data_Zr5Sb3Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.55163394
_cell_length_b   8.55163394
_cell_length_c   6.13115802
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99998100
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr5Sb3Se
_chemical_formula_sum   'Zr10 Sb6 Se2'
_cell_volume   388.30361095
_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  0.73810430  0.73810430  0.25000000  1.0
  Zr  Zr1  1  0.26189570  0.00000000  0.25000000  1.0
  Zr  Zr2  1  0.00000000  0.26189570  0.25000000  1.0
  Zr  Zr3  1  0.26189570  0.26189570  0.75000000  1.0
  Zr  Zr4  1  0.73810430  -0.00000000  0.75000000  1.0
  Zr  Zr5  1  -0.00000000  0.73810430  0.75000000  1.0
  Zr  Zr6  1  0.66666700  0.33333300  0.50000000  1.0
  Zr  Zr7  1  0.33333300  0.66666700  0.50000000  1.0
  Zr  Zr8  1  0.33333300  0.66666700  -0.00000000  1.0
  Zr  Zr9  1  0.66666700  0.33333300  -0.00000000  1.0
  Sb  Sb10  1  0.39555459  0.39555459  0.25000000  1.0
  Sb  Sb11  1  0.60444541  -0.00000000  0.25000000  1.0
  Sb  Sb12  1  -0.00000000  0.60444541  0.25000000  1.0
  Sb  Sb13  1  0.60444541  0.60444541  0.75000000  1.0
  Sb  Sb14  1  0.39555459  0.00000000  0.75000000  1.0
  Sb  Sb15  1  0.00000000  0.39555459  0.75000000  1.0
  Se  Se16  1  0.00000000  0.00000000  0.50000000  1.0
  Se  Se17  1  0.00000000  0.00000000  -0.00000000  1.0

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