TiBrO

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-647004 · Space group: P2/m (#10)

Materials Project API

Basic Information

Formula

TiBrO

MP-ID

mp-647004

Elements

Sites

Density

3.6572

g/cm³

Volume

261.11

Å³

Cell a

3.3844

Cell b

7.5657

Cell c

10.4894

α Angle

76.45

β Angle

90.00

γ Angle

90.00

Space Group

P2/m

Point Group

2/m

Crystal System

Monoclinic

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
8.67	10.1976	12.1	(0,0,1)
12.03	7.3552	3.6	(0,1,0)
16.43	5.3958	3.6	(0,1,-1)
17.39	5.0988	19.7	(0,0,2)
18.71	4.7427	7.4	(0,1,2)
23.44	3.7948	19.3	(0,1,-2)
24.20	3.6776	14.0	(0,2,0)
26.18	3.4042	8.6	(0,1,3)
26.33	3.3844	100.0	(1,0,0)
27.65	3.2267	4.0	(0,2,-1)
27.77	3.2121	1.5	(1,0,1)
31.20	2.8671	1.6	(1,1,-1)
31.47	2.8425	24.5	(0,1,-3)
31.73	2.8198	8.9	(1,0,2)
32.50	2.7549	3.6	(1,1,2)
35.20	2.5494	6.3	(0,0,4)
35.54	2.5258	12.8	(1,1,-2)
35.60	2.5218	7.9	(0,3,1)
36.07	2.4903	9.6	(1,2,0)
36.65	2.4517	2.9	(0,3,0)
36.77	2.4445	28.3	(0,3,2)
37.47	2.4001	6.5	(1,1,3)
37.94	2.3714	13.3	(0,2,4)
38.55	2.3354	3.2	(1,2,-1)

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Energy Properties

Formation Energy/atom

-1.34059

eV/atom

Energy/atom

-6.16739

eV/atom

Energy above Hull

1.2168

eV/atom

Uncorrected Energy

-6.1137

eV/atom

Volume/atom

21.76

Å³

c/a Ratio

3.0994

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0576

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004050

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 (2)

aaacegsl aaadxdzl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-647004

Reference Citation

The crystal structure and related material properties of TiBrO were obtained from the Materials Project database (MP-ID: mp-647004, 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_TiBrO
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.38439100
_cell_length_b   7.56566100
_cell_length_c   10.48944489
_cell_angle_alpha   76.45308007
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBrO
_chemical_formula_sum   'Ti4 Br4 O4'
_cell_volume   261.11143586
_cell_formula_units_Z   4
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  0.00000000  0.31919800  0.73025500  1.0
  Ti  Ti1  1  0.00000000  0.68080200  0.26974500  1.0
  Ti  Ti2  1  0.00000000  0.89055700  0.90328300  1.0
  Ti  Ti3  1  0.00000000  0.10944300  0.09671700  1.0
  Br  Br4  1  0.00000000  0.97151100  0.34579800  1.0
  Br  Br5  1  0.00000000  0.59088400  0.83471500  1.0
  Br  Br6  1  0.00000000  0.40911600  0.16528500  1.0
  Br  Br7  1  0.00000000  0.02848900  0.65420200  1.0
  O  O8  1  0.00000000  0.85192400  0.09055800  1.0
  O  O9  1  0.00000000  0.54374100  0.43700900  1.0
  O  O10  1  0.00000000  0.45625900  0.56299100  1.0
  O  O11  1  0.00000000  0.14807600  0.90944200  1.0

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