TiCr(BRu)2

High-Entropy Materials HEA

MP-ID: mp-3294636 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

TiCr(BRu)2

MP-ID

mp-3294636

Elements

Sites

Density

8.2943

g/cm³

Volume

194.37

Å³

Cell a

2.9704

Cell b

8.6925

Cell c

8.6925

α Angle

120.00

β Angle

90.00

γ Angle

90.00

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

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
11.76	7.5280	25.9	(0,1,-1,-1)
11.76	7.5279	12.9	(0,0,0,1)
20.43	4.3463	8.9	(0,2,-2,-1)
20.43	4.3463	17.8	(0,1,-1,-2)
23.64	3.7640	7.8	(0,2,-2,-2)
23.64	3.7640	3.9	(0,0,0,2)
30.09	2.9704	36.2	(1,0,-1,0)
31.44	2.8453	12.0	(0,3,-3,-2)
31.44	2.8453	12.0	(0,3,-3,-1)
31.44	2.8453	23.9	(0,2,-2,-3)
31.44	2.8453	23.9	(0,1,-1,-3)
32.40	2.7631	59.0	(1,1,-2,-1)
35.78	2.5093	23.3	(0,3,-3,-3)
35.78	2.5093	11.6	(0,0,0,3)
36.64	2.4524	13.5	(1,2,-3,-1)
36.64	2.4524	27.1	(1,1,-2,-2)
38.61	2.3318	35.9	(1,2,-3,-2)
38.61	2.3318	17.9	(1,0,-1,2)
41.56	2.1731	41.2	(0,4,-4,-2)
41.56	2.1731	41.2	(0,2,-2,-4)
41.56	2.1731	41.2	(0,2,-2,2)
43.34	2.0879	32.9	(0,4,-4,-3)
43.34	2.0879	32.9	(0,3,-3,-4)
43.34	2.0879	32.9	(0,1,-1,-4)

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Energy Properties

Formation Energy/atom

-0.60141

eV/atom

Energy/atom

-16.19356

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.1936

eV/atom

Volume/atom

10.80

Å³

c/a Ratio

2.9264

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.8718

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.009630

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.333

Element Family

Metalloid-Nonmetal

Solute Fraction

0.667

Interstitial Fraction

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3297

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0548

J/mol·K

Ω Parameter

0.5377

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.505%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2560

smaller = more stable mixing

VEC

5.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-48.082

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9591

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflsu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294636

Reference Citation

The crystal structure and related material properties of TiCr(BRu)2 were obtained from the Materials Project database (MP-ID: mp-3294636, 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_TiCr(BRu)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.97038873
_cell_length_b   8.69252710
_cell_length_c   8.69251648
_cell_angle_alpha   120.00004327
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCr(BRu)2
_chemical_formula_sum   'Ti3 Cr3 B6 Ru6'
_cell_volume   194.37271721
_cell_formula_units_Z   3
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  0.58419188  1.00000000  1.0
  Ti  Ti1  1  0.00000000  0.41578988  0.41578644  1.0
  Ti  Ti2  1  0.00000000  0.00000444  0.58421356  1.0
  Cr  Cr3  1  0.00000000  0.82426897  0.82428673  1.0
  Cr  Cr4  1  0.00000000  0.99998224  0.17571327  1.0
  Cr  Cr5  1  0.00000000  0.17575197  0.00000000  1.0
  B  B6  1  0.50000000  0.99999319  0.00000000  1.0
  B  B7  1  0.50000000  0.79652089  0.00000000  1.0
  B  B8  1  0.50000000  0.20347717  0.20349294  1.0
  B  B9  1  0.50000000  0.99998522  0.79650706  1.0
  B  B10  1  0.00000000  0.33332611  0.66667086  1.0
  B  B11  1  0.00000000  0.66665625  0.33332914  1.0
  Ru  Ru12  1  0.50000000  0.53940623  0.72548442  1.0
  Ru  Ru13  1  0.50000000  0.18605029  0.46057934  1.0
  Ru  Ru14  1  0.50000000  0.27453154  0.81396155  1.0
  Ru  Ru15  1  0.50000000  0.81392281  0.27451558  1.0
  Ru  Ru16  1  0.50000000  0.72547094  0.53942066  1.0
  Ru  Ru17  1  0.50000000  0.46056999  0.18603845  1.0

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