Y3TlC

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-9960 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

Y3TlC

MP-ID

mp-9960

Elements

Sites

Density

6.7783

g/cm³

Volume

118.35

Å³

Cell a

4.9097

Cell b

4.9097

Cell c

4.9097

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 18)

2θ	d (Å)	I	hkl
18.07	4.9097	11.5	(1,0,0)
25.66	3.4717	16.7	(1,1,0)
31.56	2.8346	100.0	(1,1,1)
36.61	2.4549	55.0	(2,0,0)
41.11	2.1957	6.9	(2,1,0)
45.24	2.0044	7.6	(2,1,1)
52.73	1.7359	37.9	(2,2,0)
56.21	1.6366	3.8	(3,0,0)
59.54	1.5526	3.4	(3,1,0)
62.77	1.4803	41.5	(3,1,1)
65.90	1.4173	12.8	(2,2,2)
68.96	1.3617	1.7	(3,2,0)
71.96	1.3122	4.0	(3,2,1)
77.82	1.2274	5.9	(4,0,0)
80.69	1.1908	2.3	(3,2,2)
83.54	1.1572	2.1	(3,3,0)
86.38	1.1264	17.3	(3,3,1)
89.21	1.0979	17.3	(4,2,0)

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Energy Properties

Formation Energy/atom

-0.46153

eV/atom

Energy/atom

-6.68748

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.4557

eV/atom

Volume/atom

23.67

Å³

c/a Ratio

1.0000

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

77.491

GPa

G_VRH

63.955

GPa

Young's Modulus E

150.470

GPa

Poisson Ratio ν

0.176

Pugh Ratio K/G

1.212

Vickers Hardness Est.

15.193

GPa

Ductility

Ductile

Anisotropy

0.024

Lame λ

34.854

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Y · 0.600

Element Family

4d-TM

Solute Fraction

0.400

Interstitial Fraction

0.200

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

0.2457

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

25.658%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5158

smaller = more stable mixing

VEC

3.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-62.992

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.534

Family

Interstitial Alloy

Matrix Element

Y · 0.600

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0240

Homogeneous Poisson ν

0.1760

Debye Temperature

350.7

Sound Velocity

3,382.7

m/s

Homogeneity

0.1760

Related Tasks

Related computation task IDs (5)

aaadmpjg aaadsygz aaaeimbv aaaeuqcy aaafcatj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9960

Reference Citation

The crystal structure and related material properties of Y3TlC were obtained from the Materials Project database (MP-ID: mp-9960, 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_Y3TlC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.90973176
_cell_length_b   4.90973176
_cell_length_c   4.90973176
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y3TlC
_chemical_formula_sum   'Y3 Tl1 C1'
_cell_volume   118.35137179
_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
  Y  Y0  1  -0.00000000  0.50000000  0.50000000  1.0
  Y  Y1  1  0.50000000  0.50000000  -0.00000000  1.0
  Y  Y2  1  0.50000000  -0.00000000  0.50000000  1.0
  Tl  Tl3  1  0.00000000  0.00000000  0.00000000  1.0
  C  C4  1  0.50000000  0.50000000  0.50000000  1.0

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