TiCr(BIr)2

高熵材料 HEA

MP-ID: mp-1105310 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

TiCr(BIr)2

MP-ID

mp-1105310

Elements

Sites

Density

12.3641

g/cm³

Volume

203.84

Å³

Cell a

3.1937

Cell b

8.5842

Cell c

8.5852

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

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
11.90	7.4353	34.1	(0,0,0,1)
11.90	7.4344	68.0	(0,1,-1,-1)
20.69	4.2926	30.4	(0,1,-1,-2)
20.69	4.2921	15.1	(0,2,-2,-1)
23.94	3.7176	8.2	(0,0,0,2)
23.94	3.7172	16.4	(0,2,-2,-2)
27.94	3.1937	100.0	(1,0,-1,0)
30.46	2.9344	23.7	(1,0,-1,1)
30.46	2.9344	47.5	(1,1,-2,-1)
31.84	2.8102	38.6	(0,1,-1,-3)
31.85	2.8101	39.0	(0,2,-2,-3)
31.85	2.8098	39.1	(0,3,-3,-2)
35.02	2.5623	34.0	(1,1,-2,-2)
35.02	2.5622	17.0	(1,2,-3,-1)
36.25	2.4784	13.5	(0,0,0,3)
36.25	2.4781	26.8	(0,3,-3,-3)
37.11	2.4225	16.8	(1,0,-1,2)
37.11	2.4224	34.0	(1,2,-3,-2)
42.10	2.1463	78.6	(0,2,-2,-4)
42.11	2.1460	39.1	(0,4,-4,-2)
42.87	2.1098	89.4	(1,1,-2,-3)
42.87	2.1097	90.1	(1,2,-3,-3)
42.87	2.1096	89.4	(1,3,-4,-2)
43.91	2.0622	29.9	(0,1,-1,-4)

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Energy Properties

Formation Energy/atom

-0.62648

eV/atom

Energy/atom

-8.72385

eV/atom

Energy above Hull

0.0677

eV/atom

Uncorrected Energy

-8.7239

eV/atom

Volume/atom

11.32

Å³

c/a Ratio

2.6882

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.7925

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.013700

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.333

Element Family

Metalloid-Nonmetal

Solute Fraction

0.667

Interstitial Fraction

0.333

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

0.5004

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.750%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2560

smaller = more stable mixing

VEC

5.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-52.642

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9591

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaejbzx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1105310

Reference Citation

The crystal structure and related material properties of TiCr(BIr)2 were obtained from the Materials Project database (MP-ID: mp-1105310, 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(BIr)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.19368400
_cell_length_b   8.58416200
_cell_length_c   8.58518968
_cell_angle_alpha   119.99604031
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCr(BIr)2
_chemical_formula_sum   'Ti3 Cr3 B6 Ir6'
_cell_volume   203.83919766
_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  0.58954600  0.00000000  1.0
  Ti  Ti1  1  0.00000000  0.41032700  0.41035000  1.0
  Ti  Ti2  1  0.00000000  0.99997700  0.58965000  1.0
  Cr  Cr3  1  0.00000000  0.83040600  0.82968300  1.0
  Cr  Cr4  1  0.00000000  0.00072400  0.17031700  1.0
  Cr  Cr5  1  0.00000000  0.16957300  0.00000000  1.0
  B  B6  1  0.50000000  0.99973400  0.00000000  1.0
  B  B7  1  0.50000000  0.79728100  0.00000000  1.0
  B  B8  1  0.50000000  0.20283700  0.20278600  1.0
  B  B9  1  0.50000000  0.00005200  0.79721400  1.0
  B  B10  1  0.00000000  0.33348500  0.66695000  1.0
  B  B11  1  0.00000000  0.66653500  0.33305000  1.0
  Ir  Ir12  1  0.50000000  0.53850100  0.72329400  1.0
  Ir  Ir13  1  0.50000000  0.18478900  0.46168800  1.0
  Ir  Ir14  1  0.50000000  0.27659300  0.81536200  1.0
  Ir  Ir15  1  0.50000000  0.81520700  0.27670600  1.0
  Ir  Ir16  1  0.50000000  0.72310100  0.53831200  1.0
  Ir  Ir17  1  0.50000000  0.46123100  0.18463800  1.0

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