Ho(TiGa2)2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1025172 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Ho(TiGa2)2

MP-ID

mp-1025172

Elements

Sites

Density

7.3484

g/cm³

Volume

121.93

Å³

Cell a

5.4233

Cell b

5.4621

Cell c

5.4621

α Angle

75.73

β Angle

60.23

γ Angle

60.23

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

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
18.71	4.7415	23.5	(0,1,0)
21.07	4.2168	17.5	(1,1,1)
33.03	2.7117	42.8	(2,1,1)
34.17	2.6243	67.7	(1,2,1)
34.17	2.6243	67.7	(1,1,-1)
37.95	2.3707	86.5	(0,2,0)
38.24	2.3539	72.8	(2,2,1)
42.89	2.1084	16.4	(2,2,2)
43.81	2.0665	100.0	(1,2,2)
51.18	1.7848	12.2	(2,3,1)
51.18	1.7848	12.2	(2,1,-1)
52.42	1.7455	1.2	(3,2,1)
54.76	1.6764	16.1	(0,2,2)
54.97	1.6704	4.6	(2,3,2)
54.97	1.6704	13.8	(2,3,0)
58.39	1.5805	9.9	(0,3,0)
59.32	1.5578	9.7	(1,3,2)
59.73	1.5482	20.2	(3,3,2)
59.73	1.5482	6.7	(3,1,0)
61.88	1.4994	8.3	(0,3,1)
65.46	1.4259	2.9	(2,3,3)
66.52	1.4056	7.0	(3,3,3)
66.52	1.4056	14.1	(3,3,0)
66.52	1.4056	7.0	(3,0,0)

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Energy Properties

Formation Energy/atom

-0.53184

eV/atom

Energy/atom

-5.17485

eV/atom

Energy above Hull

0.0041

eV/atom

Uncorrected Energy

-15.5297

eV/atom

Volume/atom

17.42

Å³

c/a Ratio

1.0072

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

96.685

GPa

G_VRH

60.465

GPa

Young's Modulus E

150.104

GPa

Poisson Ratio ν

0.241

Pugh Ratio K/G

1.599

Vickers Hardness Est.

9.726

GPa

Ductility

Ductile

Anisotropy

0.415

Lame λ

56.375

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ga · 0.571

Element Family

PostTransition-Noble

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

1.1448

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.465%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2081

smaller = more stable mixing

VEC

4.429

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.770

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.533

Family

Ga-rich Multi-Component

Matrix Element

Ga · 0.571

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.4150

Homogeneous Poisson ν

0.2410

Debye Temperature

412.5

Sound Velocity

3,181.4

m/s

Homogeneity

0.2410

Related Tasks

Related computation task IDs (5)

aaadmnwv aaaemlbi aaaeuiyt aaaeykee aaafbwkk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025172

Reference Citation

The crystal structure and related material properties of Ho(TiGa2)2 were obtained from the Materials Project database (MP-ID: mp-1025172, 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_Ho(TiGa2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.42332120
_cell_length_b   5.46212053
_cell_length_c   5.46212053
_cell_angle_alpha   75.73180724
_cell_angle_beta   60.23469367
_cell_angle_gamma   60.23469367
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ho(TiGa2)2
_chemical_formula_sum   'Ho1 Ti2 Ga4'
_cell_volume   121.92523440
_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
  Ho  Ho0  1  0.00000000  -0.00000000  -0.00000000  1.0
  Ti  Ti1  1  0.25000000  0.50000000  0.50000000  1.0
  Ti  Ti2  1  0.75000000  0.50000000  0.50000000  1.0
  Ga  Ga3  1  0.30283395  -0.00000000  0.39433310  1.0
  Ga  Ga4  1  0.69716605  0.00000000  0.60566690  1.0
  Ga  Ga5  1  0.69716605  0.60566690  0.00000000  1.0
  Ga  Ga6  1  0.30283395  0.39433310  0.00000000  1.0

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