ZnBSe2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-631528 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

ZnBSe2

MP-ID

mp-631528

Elements

Sites

Density

5.6762

g/cm³

Volume

68.50

Å³

Cell a

4.5926

Cell b

4.5926

Cell c

4.5926

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

F-43m

Point Group

-43m

Crystal System

Cubic

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 12)

2θ	d (Å)	I	hkl
23.73	3.7499	22.4	(1,1,1)
27.47	3.2475	9.0	(1,1,0)
39.23	2.2963	100.0	(2,1,1)
46.37	1.9583	11.5	(2,1,0)
48.56	1.8749	2.6	(2,2,2)
56.69	1.6237	16.4	(2,2,0)
62.31	1.4900	4.8	(3,1,1)
64.12	1.4523	3.2	(3,2,1)
71.11	1.3258	32.8	(3,3,2)
76.16	1.2500	3.6	(3,3,1)
84.36	1.1482	10.4	(4,2,2)
89.21	1.0979	3.7	(4,3,2)

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Energy Properties

Formation Energy/atom

0.89592

eV/atom

Energy/atom

-2.83682

eV/atom

Energy above Hull

1.5399

eV/atom

Uncorrected Energy

-2.6008

eV/atom

Volume/atom

17.12

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0072

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000110

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Se · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.250

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

4.1741

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.770%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3785

smaller = more stable mixing

VEC

5.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.086

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.309

Family

Interstitial Alloy

Matrix Element

Se · 0.500

Related Tasks

Related computation task IDs (5)

aaadctes aaadoauc aaadwnec aaaesduh aaafjbms

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631528

Reference Citation

The crystal structure and related material properties of ZnBSe2 were obtained from the Materials Project database (MP-ID: mp-631528, 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_ZnBSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.59262602
_cell_length_b   4.59262602
_cell_length_c   4.59262602
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnBSe2
_chemical_formula_sum   'Zn1 B1 Se2'
_cell_volume   68.49647897
_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
  Zn  Zn0  1  0.75000000  0.75000000  0.75000000  1.0
  B  B1  1  0.50000000  0.50000000  0.50000000  1.0
  Se  Se2  1  0.00000000  0.00000000  0.00000000  1.0
  Se  Se3  1  0.25000000  0.25000000  0.25000000  1.0

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