Ti2ReB2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-10136 · Space group: P4/mbm (#127)

Materials Project API

Basic Information

Formula

Ti2ReB2

MP-ID

mp-10136

Elements

Sites

Density

8.9624

g/cm³

Volume

112.49

Å³

Cell a

5.9491

Cell b

5.9491

Cell c

3.1784

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mbm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Yes

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
21.12	4.2067	100.0	(1,1,0)
28.07	3.1784	11.5	(0,0,1)
30.04	2.9746	28.2	(2,0,0)
33.69	2.6605	8.4	(2,1,0)
35.40	2.5359	84.8	(1,1,1)
41.58	2.1718	90.5	(2,0,1)
43.00	2.1033	33.5	(2,2,0)
44.41	2.0401	13.2	(2,1,1)
48.38	1.8813	49.5	(3,1,0)
52.15	1.7540	17.1	(2,2,1)
56.87	1.6189	27.9	(3,1,1)
58.04	1.5892	11.5	(0,0,2)
62.44	1.4873	5.6	(4,0,0)
62.47	1.4866	11.7	(1,1,2)
64.59	1.4429	2.6	(4,1,0)
66.70	1.4022	1.9	(3,3,0)
66.73	1.4017	6.5	(2,0,2)
68.81	1.3643	1.8	(2,1,2)
69.82	1.3471	11.6	(4,0,1)
70.83	1.3303	11.5	(4,2,0)
71.86	1.3138	3.1	(4,1,1)
73.87	1.2829	18.9	(3,3,1)
74.89	1.2680	12.9	(2,2,2)
77.84	1.2271	14.3	(4,2,1)

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Energy Properties

Formation Energy/atom

-0.83091

eV/atom

Energy/atom

-9.15048

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-9.1505

eV/atom

Volume/atom

11.25

Å³

c/a Ratio

0.5343

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0010

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

K_VRH

251.582

GPa

G_VRH

188.970

GPa

Young's Modulus E

453.392

GPa

Poisson Ratio ν

0.200

Pugh Ratio K/G

1.331

Vickers Hardness Est.

27.712

GPa

Ductility

Ductile

Anisotropy

0.062

Lame λ

125.602

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ti · 0.400

Element Family

3d-TM

Solute Fraction

0.600

Interstitial Fraction

0.400

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0549

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7706

J/mol·K

Ω Parameter

0.3730

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

21.721%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2279

smaller = more stable mixing

VEC

4.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-56.620

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.633

Family

Ti-rich Multi-Component

Matrix Element

Ti · 0.400

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0620

Homogeneous Poisson ν

0.2000

Debye Temperature

673.4

Sound Velocity

5,069.1

m/s

Homogeneity

0.2000

Related Tasks

Related computation task IDs (5)

aaadmmzb aaadsstz aaadyssq aaaeutak aaafsahs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-10136

Reference Citation

The crystal structure and related material properties of Ti2ReB2 were obtained from the Materials Project database (MP-ID: mp-10136, 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_Ti2ReB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.94909500
_cell_length_b   5.94909500
_cell_length_c   3.17834700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2ReB2
_chemical_formula_sum   'Ti4 Re2 B4'
_cell_volume   112.48720306
_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  0.81991900  0.68008100  0.50000000  1.0
  Ti  Ti1  1  0.31991900  0.81991900  0.50000000  1.0
  Ti  Ti2  1  0.18008100  0.31991900  0.50000000  1.0
  Ti  Ti3  1  0.68008100  0.18008100  0.50000000  1.0
  Re  Re4  1  0.50000000  0.50000000  0.00000000  1.0
  Re  Re5  1  0.00000000  0.00000000  0.00000000  1.0
  B  B6  1  0.10822200  0.60822200  0.00000000  1.0
  B  B7  1  0.60822200  0.89177800  0.00000000  1.0
  B  B8  1  0.39177800  0.10822200  0.00000000  1.0
  B  B9  1  0.89177800  0.39177800  0.00000000  1.0

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