SrB2

Traditional Materials TRA

MP-ID: mp-1008755 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

SrB2

MP-ID

mp-1008755

Elements

Sites

Density

4.3091

g/cm³

Volume

42.10

Å³

Cell a

3.3209

Cell b

3.3209

Cell c

4.4077

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6/mmm

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 21)

2θ	d (Å)	I	hkl
20.15	4.4077	40.7	(0,0,0,1)
31.10	2.8760	56.7	(1,0,-1,0)
37.33	2.4086	100.0	(1,0,-1,1)
40.95	2.2039	14.8	(0,0,0,2)
52.30	1.7493	8.9	(1,-1,0,2)
52.30	1.7493	17.8	(1,0,-1,2)
55.33	1.6605	11.7	(2,-1,-1,0)
55.33	1.6605	5.9	(1,1,-2,0)
59.49	1.5539	10.3	(2,-1,-1,1)
59.49	1.5539	5.1	(1,1,-2,1)
63.30	1.4692	2.1	(0,0,0,3)
64.84	1.4380	2.3	(2,-2,0,0)
64.84	1.4380	4.7	(2,0,-2,0)
68.65	1.3671	5.3	(2,-2,0,1)
68.65	1.3671	10.7	(2,0,-2,1)
71.09	1.3262	16.6	(2,-1,-1,2)
72.20	1.3084	4.6	(1,-1,0,3)
72.20	1.3084	9.2	(1,0,-1,3)
79.60	1.2043	7.9	(2,0,-2,2)
88.79	1.1019	1.6	(0,0,0,4)
88.95	1.1003	5.2	(2,-1,-1,3)

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Energy Properties

Formation Energy/atom

0.12887

eV/atom

Energy/atom

-9.81726

eV/atom

Energy above Hull

0.5325

eV/atom

Uncorrected Energy

-4.8338

eV/atom

Volume/atom

14.03

Å³

c/a Ratio

1.3273

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0008

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.667

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.423

Family

Binary Alloy

Matrix Element

B · 0.667

Related Tasks

Related computation task IDs (5)

aaadcrmb aaadpeyt aaadribq aaaesksf aaafiuah

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1008755

Reference Citation

The crystal structure and related material properties of SrB2 were obtained from the Materials Project database (MP-ID: mp-1008755, 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_SrB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.32089437
_cell_length_b   3.32089437
_cell_length_c   4.40770700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000747
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrB2
_chemical_formula_sum   'Sr1 B2'
_cell_volume   42.09722236
_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
  Sr  Sr0  1  0.00000000  0.00000000  0.00000000  1.0
  B  B1  1  0.66666700  0.33333300  0.50000000  1.0
  B  B2  1  0.33333300  0.66666700  0.50000000  1.0

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