Zr2BBr2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3203063 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

Zr2BBr2

MP-ID

mp-3203063

Elements

Sites

Density

5.3725

g/cm³

Volume

109.13

Å³

Cell a

3.5801

Cell b

3.5801

Cell c

9.8315

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-3m1

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

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
8.99	9.8315	35.4	(0,0,0,1)
18.05	4.9158	16.4	(0,0,0,2)
28.80	3.1004	14.1	(0,1,-1,0)
28.80	3.1004	28.1	(1,0,-1,0)
34.19	2.6224	100.0	(1,-1,0,2)
34.19	2.6224	50.0	(1,0,-1,2)
36.56	2.4579	12.3	(0,0,0,4)
40.03	2.2522	7.6	(0,1,-1,3)
40.03	2.2522	15.1	(1,0,-1,3)
46.17	1.9663	7.4	(0,0,0,5)
47.19	1.9261	28.6	(1,0,-1,4)
51.02	1.7900	25.3	(1,1,-2,0)
51.02	1.7900	12.7	(2,-1,-1,0)
54.56	1.6820	1.8	(1,-2,1,2)
54.56	1.6820	1.8	(1,1,-2,2)
54.56	1.6820	1.8	(2,-1,-1,2)
55.33	1.6605	2.7	(0,1,-1,5)
55.33	1.6605	5.5	(1,0,-1,5)
56.13	1.6386	2.5	(0,0,0,6)
59.64	1.5502	1.7	(0,2,-2,0)
59.64	1.5502	1.7	(2,-2,0,0)
59.64	1.5502	1.7	(2,0,-2,0)
62.86	1.4784	8.1	(0,2,-2,2)
62.86	1.4784	8.1	(2,-2,0,2)

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Energy Properties

Formation Energy/atom

-1.35302

eV/atom

Energy/atom

-17.22576

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.2258

eV/atom

Volume/atom

21.83

Å³

c/a Ratio

2.7462

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

Zr · 0.400

Element Family

4d-TM

Solute Fraction

0.600

Interstitial Fraction

0.200

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0549

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7706

J/mol·K

Ω Parameter

0.5216

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

21.622%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7302

smaller = more stable mixing

VEC

4.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-24.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.580

Family

Zr-rich Multi-Component

Matrix Element

Zr · 0.400

Related Tasks

Related computation task IDs (1)

aaahaggt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3203063

Reference Citation

The crystal structure and related material properties of Zr2BBr2 were obtained from the Materials Project database (MP-ID: mp-3203063, 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_Zr2BBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.58006398
_cell_length_b   3.58006536
_cell_length_c   9.83154405
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999638
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2BBr2
_chemical_formula_sum   'Zr2 B1 Br2'
_cell_volume   109.12747846
_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  0.33333300  0.66666600  0.37104864  1.0
  Zr  Zr1  1  0.66666600  0.33333500  0.62895136  1.0
  B  B2  1  0.00000000  0.00000000  0.50000000  1.0
  Br  Br3  1  0.66666600  0.33333500  0.17822587  1.0
  Br  Br4  1  0.33333300  0.66666600  0.82177413  1.0

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