KBr3

Traditional Materials TRA

MP-ID: mp-1185135 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

KBr3

MP-ID

mp-1185135

Elements

Sites

Density

3.6691

g/cm³

Volume

252.37

Å³

Cell a

6.4123

Cell b

6.4124

Cell c

7.0870

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

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
15.96	5.5533	1.2	(0,1,-1,0)
15.96	5.5533	1.2	(1,-1,0,0)
15.96	5.5532	1.2	(1,0,-1,0)
20.32	4.3712	2.6	(0,1,-1,-1)
20.32	4.3712	5.1	(1,-1,0,1)
20.32	4.3712	2.6	(1,-1,0,-1)
20.32	4.3712	2.6	(1,0,-1,-1)
20.32	4.3712	2.6	(1,0,-1,1)
25.13	3.5435	100.0	(0,0,0,2)
27.83	3.2062	1.5	(1,-2,1,0)
27.83	3.2062	1.5	(1,1,-2,0)
27.83	3.2062	1.5	(2,-1,-1,0)
32.24	2.7767	12.9	(0,2,-2,0)
32.24	2.7766	12.9	(2,-2,0,0)
32.24	2.7766	12.9	(2,0,-2,0)
34.70	2.5853	31.5	(0,2,-2,-1)
34.70	2.5853	31.5	(0,2,-2,1)
34.70	2.5853	31.5	(2,-2,0,1)
34.70	2.5853	31.5	(2,-2,0,-1)
34.70	2.5853	31.5	(2,0,-2,-1)
34.70	2.5853	31.5	(2,0,-2,1)
41.31	2.1856	6.3	(0,2,-2,-2)
41.31	2.1856	12.7	(2,-2,0,2)
41.31	2.1856	6.3	(2,-2,0,-2)

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Energy Properties

Formation Energy/atom

-1.02650

eV/atom

Energy/atom

-2.53706

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.1727

eV/atom

Volume/atom

31.55

Å³

c/a Ratio

1.1052

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.6129

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002430

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Br · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.641

Family

Binary Alloy

Matrix Element

Br · 0.750

Related Tasks

Related computation task IDs (2)

aaadvdji aaagayxd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1185135

Reference Citation

The crystal structure and related material properties of KBr3 were obtained from the Materials Project database (MP-ID: mp-1185135, 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_KBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.41232665
_cell_length_b   6.41243551
_cell_length_c   7.08703777
_cell_angle_alpha   90.00041511
_cell_angle_beta   89.99991839
_cell_angle_gamma   119.99990406
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBr3
_chemical_formula_sum   'K2 Br6'
_cell_volume   252.36809358
_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
  K  K0  1  0.66667648  0.33333941  0.25000153  1.0
  K  K1  1  0.33328893  0.66660866  0.75000282  1.0
  Br  Br2  1  0.83250558  0.16754610  0.75000119  1.0
  Br  Br3  1  0.33512821  0.16758386  0.75000104  1.0
  Br  Br4  1  0.83247447  0.66492774  0.74999955  1.0
  Br  Br5  1  0.16752499  0.83251591  0.24999768  1.0
  Br  Br6  1  0.66487906  0.83245294  0.24999785  1.0
  Br  Br7  1  0.16752228  0.33502639  0.24999934  1.0

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