Ti2(InBr3)3

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1101135 · Space group: P6_3mc (#186)

Materials Project API

Basic Information

Formula

Ti2(InBr3)3

MP-ID

mp-1101135

Elements

Sites

Density

4.2634

g/cm³

Volume

903.09

Å³

Cell a

7.5184

Cell b

7.5184

Cell c

18.4481

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3mc

Point Group

6mm

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
13.60	6.5111	5.3	(1,0,-1,0)
14.43	6.1399	19.6	(1,0,-1,1)
16.67	5.3194	8.5	(1,0,-1,2)
19.24	4.6120	1.7	(0,0,0,4)
23.64	3.7635	2.7	(1,0,-1,4)
23.67	3.7592	11.7	(2,-1,-1,0)
27.79	3.2101	15.5	(1,0,-1,5)
27.83	3.2060	17.0	(2,0,-2,1)
29.04	3.0747	35.8	(0,0,0,6)
29.09	3.0700	100.0	(2,0,-2,2)
30.68	2.9139	5.9	(2,-1,-1,4)
31.08	2.8772	96.9	(2,0,-2,3)
32.20	2.7803	2.8	(1,0,-1,6)
33.70	2.6597	51.7	(2,0,-2,4)
36.79	2.4429	7.3	(1,0,-1,7)
36.82	2.4411	36.3	(2,0,-2,5)
37.80	2.3800	7.7	(2,-1,-1,6)
40.35	2.2353	2.0	(2,0,-2,6)
41.54	2.1737	2.4	(1,0,-1,8)
41.60	2.1712	2.2	(3,-1,-2,4)
41.61	2.1704	2.4	(3,0,-3,0)
44.22	2.0484	2.9	(2,0,-2,7)
44.24	2.0473	13.2	(3,-1,-2,5)
44.26	2.0466	1.2	(3,0,-3,3)

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Energy Properties

Formation Energy/atom

-1.32580

eV/atom

Energy/atom

-4.09730

eV/atom

Energy above Hull

0.0033

eV/atom

Uncorrected Energy

-3.7540

eV/atom

Volume/atom

32.25

Å³

c/a Ratio

2.4537

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0526

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004490

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Br · 0.643

Element Family

Metalloid-Nonmetal

Solute Fraction

0.357

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8921

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.4171

J/mol·K

Ω Parameter

9.9400

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.740%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6154

smaller = more stable mixing

VEC

4.429

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.403

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8120

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaczibl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1101135

Reference Citation

The crystal structure and related material properties of Ti2(InBr3)3 were obtained from the Materials Project database (MP-ID: mp-1101135, 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_Ti2(InBr3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.51836604
_cell_length_b   7.51836604
_cell_length_c   18.44810500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000037
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2(InBr3)3
_chemical_formula_sum   'Ti4 In6 Br18'
_cell_volume   903.08644590
_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
  Ti  Ti0  1  0.66666700  0.33333300  0.16226700  1.0
  Ti  Ti1  1  0.33333300  0.66666700  0.83472000  1.0
  Ti  Ti2  1  0.33333300  0.66666700  0.66226700  1.0
  Ti  Ti3  1  0.66666700  0.33333300  0.33472000  1.0
  In  In4  1  0.66666700  0.33333300  0.95195400  1.0
  In  In5  1  0.33333300  0.66666700  0.05327000  1.0
  In  In6  1  0.33333300  0.66666700  0.45195400  1.0
  In  In7  1  0.66666700  0.33333300  0.55327000  1.0
  In  In8  1  0.00000000  0.00000000  0.77352900  1.0
  In  In9  1  0.00000000  0.00000000  0.27352900  1.0
  Br  Br10  1  0.49432100  0.98864200  0.74908900  1.0
  Br  Br11  1  0.49432100  0.50567900  0.74908900  1.0
  Br  Br12  1  0.01135800  0.50567900  0.74908900  1.0
  Br  Br13  1  0.50567900  0.01135800  0.24908900  1.0
  Br  Br14  1  0.50567900  0.49432100  0.24908900  1.0
  Br  Br15  1  0.98864200  0.49432100  0.24908900  1.0
  Br  Br16  1  0.82685800  0.65371500  0.08546000  1.0
  Br  Br17  1  0.82685800  0.17314200  0.08546000  1.0
  Br  Br18  1  0.34628500  0.17314200  0.08546000  1.0
  Br  Br19  1  0.17195100  0.34390100  0.91252000  1.0
  Br  Br20  1  0.17195100  0.82804900  0.91252000  1.0
  Br  Br21  1  0.65609900  0.82804900  0.91252000  1.0
  Br  Br22  1  0.17314200  0.34628500  0.58546000  1.0
  Br  Br23  1  0.17314200  0.82685800  0.58546000  1.0
  Br  Br24  1  0.65371500  0.82685800  0.58546000  1.0
  Br  Br25  1  0.82804900  0.65609900  0.41252000  1.0
  Br  Br26  1  0.82804900  0.17195100  0.41252000  1.0
  Br  Br27  1  0.34390100  0.17195100  0.41252000  1.0

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