ZrB

Traditional Materials TRA

MP-ID: mp-1014138 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

ZrB

MP-ID

mp-1014138

Elements

Sites

Density

5.7215

g/cm³

Volume

59.23

Å³

Cell a

3.6125

Cell b

3.6125

Cell c

5.2406

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6m2

Point Group

-6m2

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 18)

2θ	d (Å)	I	hkl
28.53	3.1285	16.7	(1,0,-1,0)
33.36	2.6862	100.0	(1,0,-1,1)
34.22	2.6203	17.3	(0,0,0,2)
45.14	2.0088	18.6	(1,0,-1,2)
50.53	1.8062	23.0	(2,-1,-1,0)
59.05	1.5643	2.3	(2,0,-2,0)
60.72	1.5252	11.3	(1,0,-1,3)
60.72	1.5252	5.6	(1,-1,0,3)
61.90	1.4989	15.9	(2,0,-2,1)
62.45	1.4871	17.9	(2,-1,-1,2)
70.06	1.3431	3.1	(2,0,-2,2)
70.06	1.3431	1.6	(2,-2,0,2)
72.09	1.3101	2.5	(0,0,0,4)
79.28	1.2085	1.9	(1,0,-1,4)
81.38	1.1825	1.2	(3,-1,-2,0)
82.84	1.1653	4.6	(2,0,-2,3)
82.84	1.1653	2.3	(2,-2,0,3)
83.88	1.1535	13.2	(3,-1,-2,1)

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Energy Properties

Formation Energy/atom

-0.46896

eV/atom

Energy/atom

-15.51703

eV/atom

Energy above Hull

0.3311

eV/atom

Uncorrected Energy

-8.0230

eV/atom

Volume/atom

14.81

Å³

c/a Ratio

1.4507

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 · 0.500

Element Family

N/A

Solute Fraction

0.500

Interstitial Fraction

0.500

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.589

Family

Zr-based Alloy

Matrix Element

Zr · 0.500

Related Tasks

Related computation task IDs (5)

aaaddpkz aaadoasj aaadwkjz aaaesgfl aaafizul

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1014138

Reference Citation

The crystal structure and related material properties of ZrB were obtained from the Materials Project database (MP-ID: mp-1014138, 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_ZrB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.61247378
_cell_length_b   3.61247378
_cell_length_c   5.24055700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999596
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrB
_chemical_formula_sum   'Zr2 B2'
_cell_volume   59.22669594
_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  0.66666700  0.33333300  0.00000000  1.0
  Zr  Zr1  1  0.33333300  0.66666700  0.50000000  1.0
  B  B2  1  0.00000000  0.00000000  0.23264700  1.0
  B  B3  1  0.00000000  0.00000000  0.76735300  1.0

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