TiBrO

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-667198 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

TiBrO

MP-ID

mp-667198

Elements

Sites

Density

3.5142

g/cm³

Volume

543.48

Å³

Cell a

4.4181

Cell b

11.0498

Cell c

11.1622

α Angle

92.97

β Angle

89.87

γ Angle

92.92

Space Group

Point Group

Crystal System

Triclinic

Bravais Lattice

Stability

Packing Fraction

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
7.93	11.1472	49.4	(0,0,1)
8.02	11.0206	100.0	(0,1,0)
10.99	8.0481	1.6	(0,1,-1)
15.90	5.5736	31.5	(0,0,2)
16.08	5.5103	2.5	(0,2,0)
17.46	5.0807	2.5	(0,1,-2)
18.20	4.8732	1.6	(0,1,2)
18.33	4.8412	1.8	(0,2,1)
22.09	4.0240	10.1	(0,2,-2)
22.91	3.8815	2.7	(1,-1,-1)
23.28	3.8210	9.1	(0,2,2)
23.35	3.8102	2.8	(1,1,-1)
23.64	3.7635	1.9	(1,1,1)
23.95	3.7157	4.4	(0,0,3)
24.23	3.6735	15.3	(0,3,0)
24.89	3.5775	18.0	(0,1,-3)
25.13	3.5439	14.0	(0,3,-1)
25.69	3.4671	9.6	(0,1,3)
25.93	3.4365	23.5	(0,3,1)
26.21	3.4003	21.9	(1,-2,1)
26.45	3.3702	22.7	(1,-1,2)
26.72	3.3366	20.7	(1,-2,-1)
26.95	3.3087	22.3	(1,-1,-2)
27.07	3.2940	21.7	(1,1,-2)

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Energy Properties

Formation Energy/atom

-1.15485

eV/atom

Energy/atom

-5.98165

eV/atom

Energy above Hull

1.4026

eV/atom

Uncorrected Energy

-5.9280

eV/atom

Volume/atom

22.65

Å³

c/a Ratio

2.5265

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.3074

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002410

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ti · 0.333

Element Family

3d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.0775

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

33.474%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8067

smaller = more stable mixing

VEC

4.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-88.889

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.315

Family

Ti-rich Multi-Component

Matrix Element

Ti · 0.333

Related Tasks

Related computation task IDs (1)

aaaebwui

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-667198

Reference Citation

The crystal structure and related material properties of TiBrO were obtained from the Materials Project database (MP-ID: mp-667198, 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_TiBrO
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.41806500
_cell_length_b   11.04976439
_cell_length_c   11.16217347
_cell_angle_alpha   92.96845915
_cell_angle_beta   89.87286499
_cell_angle_gamma   92.92241849
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBrO
_chemical_formula_sum   'Ti8 Br8 O8'
_cell_volume   543.48247310
_cell_formula_units_Z   8
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
  Ti  Ti0  1  0.01196400  0.82249100  0.76228100  1.0
  Ti  Ti1  1  0.50206200  0.92041600  0.88396300  1.0
  Ti  Ti2  1  0.49684900  0.08220000  0.11501600  1.0
  Ti  Ti3  1  0.98989200  0.17145600  0.23962100  1.0
  Ti  Ti4  1  0.99980700  0.91039200  0.10818500  1.0
  Ti  Ti5  1  0.49975900  0.84262400  0.23455900  1.0
  Ti  Ti6  1  0.99752100  0.09032400  0.89352300  1.0
  Ti  Ti7  1  0.50250100  0.14902000  0.76178500  1.0
  Br  Br8  1  0.96886000  0.36029200  0.14416900  1.0
  Br  Br9  1  0.00115000  0.84952000  0.34613100  1.0
  Br  Br10  1  0.00203700  0.15176800  0.64939200  1.0
  Br  Br11  1  0.49338400  0.63491700  0.16023100  1.0
  Br  Br12  1  0.03464300  0.63598000  0.85922800  1.0
  Br  Br13  1  0.51124000  0.35953000  0.83468400  1.0
  Br  Br14  1  0.48719000  0.16362200  0.35037600  1.0
  Br  Br15  1  0.51490100  0.83935700  0.65058900  1.0
  O  O16  1  0.50462000  0.10207500  0.93055600  1.0
  O  O17  1  0.02186500  0.48536800  0.44802200  1.0
  O  O18  1  0.47545300  0.52133100  0.55482700  1.0
  O  O19  1  0.00534400  0.09004000  0.08068700  1.0
  O  O20  1  0.46951500  0.47816300  0.44998000  1.0
  O  O21  1  0.02774800  0.52849300  0.55336900  1.0
  O  O22  1  0.49147100  0.90008500  0.07089000  1.0
  O  O23  1  0.99022400  0.91053400  0.91793700  1.0

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