Ti3In3Rh2

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-11073 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

Ti3In3Rh2

MP-ID

mp-11073

Elements

Sites

Density

8.1626

g/cm³

Volume

141.16

Å³

Cell a

7.2815

Cell b

7.2815

Cell c

3.0742

α Angle

90.00

β Angle

90.00

γ Angle

120.00

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
24.45	3.6407	17.9	(2,-1,-1,0)
28.31	3.1530	9.6	(2,0,-2,0)
29.05	3.0742	35.8	(0,0,0,1)
32.40	2.7633	4.0	(1,0,-1,1)
37.74	2.3834	100.0	(3,-1,-2,0)
38.32	2.3488	69.4	(2,-1,-1,1)
41.00	2.2011	47.5	(2,0,-2,1)
43.03	2.1020	20.4	(3,0,-3,0)
48.32	1.8836	33.0	(3,-1,-2,1)
48.32	1.8836	16.5	(2,1,-3,1)
50.11	1.8204	2.4	(4,-2,-2,0)
50.11	1.8204	1.2	(2,2,-4,0)
52.31	1.7490	2.4	(4,-1,-3,0)
52.76	1.7352	11.8	(3,0,-3,1)
58.55	1.5765	1.5	(4,-4,0,0)
58.55	1.5765	3.0	(4,0,-4,0)
60.20	1.5371	12.1	(0,0,0,2)
60.95	1.5202	4.6	(4,-1,-3,1)
60.95	1.5202	2.3	(3,1,-4,1)
64.40	1.4467	6.5	(5,-2,-3,0)
65.97	1.4161	2.4	(2,-1,-1,2)
66.67	1.4028	5.6	(4,0,-4,1)
67.83	1.3817	1.7	(2,0,-2,2)
68.14	1.3761	8.7	(5,-1,-4,0)

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Energy Properties

Formation Energy/atom

-0.45657

eV/atom

Energy/atom

-6.29315

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.9014

eV/atom

Volume/atom

17.64

Å³

c/a Ratio

0.4222

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

123.289

GPa

G_VRH

57.386

GPa

Young's Modulus E

149.035

GPa

Poisson Ratio ν

0.299

Pugh Ratio K/G

2.148

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

0.023

Lame λ

85.032

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ti · 0.375

Element Family

3d-TM

Solute Fraction

0.625

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0822

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9974

J/mol·K

Ω Parameter

1.4917

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.726%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2879

smaller = more stable mixing

VEC

4.875

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.735

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9851

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadmvnm aaadsmkd aaaemeop aaaeupfw aaafbwas

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-11073

Reference Citation

The crystal structure and related material properties of Ti3In3Rh2 were obtained from the Materials Project database (MP-ID: mp-11073, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Ti3In3Rh2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.28148007
_cell_length_b   7.28148007
_cell_length_c   3.07416836
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000502
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3In3Rh2
_chemical_formula_sum   'Ti3 In3 Rh2'
_cell_volume   141.15542981
_cell_formula_units_Z   1
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  0.41892462  0.00000000  0.50000000  1.0
  Ti  Ti1  1  0.58107538  0.58107538  0.50000000  1.0
  Ti  Ti2  1  0.00000000  0.41892462  0.50000000  1.0
  In  In3  1  0.76326555  -0.00000000  -0.00000000  1.0
  In  In4  1  0.23673445  0.23673445  0.00000000  1.0
  In  In5  1  -0.00000000  0.76326555  -0.00000000  1.0
  Rh  Rh6  1  0.33333300  0.66666700  0.00000000  1.0
  Rh  Rh7  1  0.66666700  0.33333300  0.00000000  1.0

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