TiGa5Co

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1025229 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

TiGa5Co

MP-ID

mp-1025229

Elements

Sites

Density

7.2335

g/cm³

Volume

104.55

Å³

Cell a

4.0286

Cell b

4.0286

Cell c

6.4418

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/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
13.75	6.4418	1.7	(0,0,1)
22.06	4.0286	2.3	(1,0,0)
26.09	3.4156	15.9	(1,0,1)
27.70	3.2209	1.5	(0,0,2)
31.40	2.8486	7.8	(1,1,0)
34.42	2.6053	21.3	(1,1,1)
35.69	2.5157	1.2	(1,0,2)
42.08	2.1473	11.9	(0,0,3)
42.36	2.1338	100.0	(1,1,2)
45.01	2.0143	52.6	(2,0,0)
48.01	1.8949	3.0	(1,0,3)
52.76	1.7351	4.5	(2,1,1)
53.44	1.7147	8.3	(1,1,3)
53.67	1.7078	1.1	(2,0,2)
57.20	1.6105	4.5	(0,0,4)
63.30	1.4691	13.6	(2,0,3)
65.54	1.4243	16.2	(2,2,0)
67.91	1.3802	2.1	(2,1,3)
73.51	1.2884	1.4	(0,0,5)
74.48	1.2739	1.4	(3,1,0)
75.60	1.2579	7.5	(2,0,4)
76.18	1.2497	3.9	(3,1,1)
81.01	1.1869	6.6	(2,2,3)
81.20	1.1847	27.2	(3,1,2)

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Energy Properties

Formation Energy/atom

-0.32926

eV/atom

Energy/atom

-4.63917

eV/atom

Energy above Hull

0.0097

eV/atom

Uncorrected Energy

-12.2413

eV/atom

Volume/atom

14.94

Å³

c/a Ratio

1.5990

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

108.798

GPa

G_VRH

50.857

GPa

Young's Modulus E

132.003

GPa

Poisson Ratio ν

0.298

Pugh Ratio K/G

2.139

Vickers Hardness Est.

5.181

GPa

Ductility

Brittle

Anisotropy

0.321

Lame λ

74.893

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ga · 0.714

Element Family

PostTransition-Noble

Solute Fraction

0.286

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7963

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.6205

J/mol·K

Ω Parameter

0.6981

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

4.359%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1015

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.077

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7248

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.650

Family

Ga-rich Multi-Component

Matrix Element

Ga · 0.714

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.3210

Homogeneous Poisson ν

0.2980

Debye Temperature

357.9

Sound Velocity

2,960.9

m/s

Homogeneity

0.2980

Related Tasks

Related computation task IDs (5)

aaadoopq aaadtppr aaaemvhw aaaeptpx aaafblwf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025229

Reference Citation

The crystal structure and related material properties of TiGa5Co were obtained from the Materials Project database (MP-ID: mp-1025229, 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_TiGa5Co
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.02855979
_cell_length_b   4.02855979
_cell_length_c   6.44180580
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiGa5Co
_chemical_formula_sum   'Ti1 Ga5 Co1'
_cell_volume   104.54596010
_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  0.00000000  0.00000000  -0.00000000  1.0
  Ga  Ga1  1  -0.00000000  0.50000000  0.29802375  1.0
  Ga  Ga2  1  0.00000000  0.50000000  0.70197625  1.0
  Ga  Ga3  1  0.50000000  0.00000000  0.29802375  1.0
  Ga  Ga4  1  0.50000000  -0.00000000  0.70197625  1.0
  Ga  Ga5  1  0.50000000  0.50000000  0.00000000  1.0
  Co  Co6  1  0.00000000  0.00000000  0.50000000  1.0

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