BaBr3

Traditional Materials TRA

MP-ID: mp-1183339 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

BaBr3

MP-ID

mp-1183339

Elements

Sites

Density

4.8226

g/cm³

Volume

259.65

Å³

Cell a

6.9226

Cell b

6.9226

Cell c

6.2563

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

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
14.78	5.9951	5.6	(1,0,-1,0)
20.52	4.3286	6.2	(1,0,-1,1)
25.74	3.4613	3.3	(2,-1,-1,0)
28.53	3.1282	50.0	(0,0,0,2)
29.81	2.9976	33.3	(2,0,-2,0)
32.28	2.7733	1.7	(1,0,-1,2)
33.14	2.7033	100.0	(2,0,-2,1)
33.14	2.7033	50.0	(2,-2,0,1)
38.80	2.3208	2.3	(2,-1,-1,2)
41.73	2.1643	26.1	(2,0,-2,2)
42.43	2.1305	4.1	(3,-1,-2,1)
52.90	1.7307	25.4	(4,-2,-2,0)
53.53	1.7119	37.2	(2,0,-2,3)
59.06	1.5641	6.2	(0,0,0,4)
60.32	1.5345	1.5	(3,-1,-2,3)
61.21	1.5143	32.7	(4,-2,-2,2)
61.91	1.4988	3.9	(4,0,-4,0)
63.86	1.4575	21.5	(4,0,-4,1)
67.55	1.3867	4.1	(2,0,-2,4)
67.55	1.3867	2.1	(2,-2,0,4)
69.55	1.3517	5.6	(4,0,-4,2)
78.61	1.2171	12.0	(4,0,-4,3)
83.27	1.1604	4.7	(2,2,-4,4)
83.27	1.1604	9.3	(4,-2,-2,4)

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Energy Properties

Formation Energy/atom

-1.83604

eV/atom

Energy/atom

-3.54350

eV/atom

Energy above Hull

0.0995

eV/atom

Uncorrected Energy

-3.1430

eV/atom

Volume/atom

32.46

Å³

c/a Ratio

0.9038

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9988

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.007700

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

0.575

Family

Binary Alloy

Matrix Element

Br · 0.750

Related Tasks

Related computation task IDs (2)

aaadvgns aaaefhxu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1183339

Reference Citation

The crystal structure and related material properties of BaBr3 were obtained from the Materials Project database (MP-ID: mp-1183339, 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_BaBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.92257988
_cell_length_b   6.92257988
_cell_length_c   6.25633900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999884
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaBr3
_chemical_formula_sum   'Ba2 Br6'
_cell_volume   259.64912367
_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
  Ba  Ba0  1  0.33333300  0.66666700  0.75000000  1.0
  Ba  Ba1  1  0.66666700  0.33333300  0.25000000  1.0
  Br  Br2  1  0.17184100  0.34368100  0.25000000  1.0
  Br  Br3  1  0.65631900  0.82815900  0.25000000  1.0
  Br  Br4  1  0.17184100  0.82815900  0.25000000  1.0
  Br  Br5  1  0.82815900  0.65631900  0.75000000  1.0
  Br  Br6  1  0.34368100  0.17184100  0.75000000  1.0
  Br  Br7  1  0.82815900  0.17184100  0.75000000  1.0

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