Y2Tc2C3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3200806 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Y2Tc2C3

MP-ID

mp-3200806

Elements

Sites

Density

6.7321

g/cm³

Volume

101.09

Å³

Cell a

5.6993

Cell b

5.6993

Cell c

5.6595

α Angle

75.12

β Angle

75.12

γ Angle

34.82

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

Yes

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
16.26	5.4507	16.5	(0,0,1)
16.93	5.2377	5.4	(1,1,0)
20.10	4.4169	1.6	(1,1,1)
26.59	3.3527	5.4	(1,1,-1)
32.71	2.7381	46.5	(1,1,2)
32.86	2.7253	3.4	(0,0,2)
33.30	2.6902	100.0	(1,0,-1)
33.75	2.6559	7.6	(2,2,1)
34.24	2.6188	31.9	(2,2,0)
36.84	2.4398	2.3	(2,1,0)
36.84	2.4398	2.3	(1,2,0)
37.45	2.4016	39.1	(2,1,1)
37.45	2.4016	39.1	(1,2,1)
40.86	2.2084	5.5	(2,2,2)
41.25	2.1885	24.4	(1,1,-2)
42.11	2.1459	7.2	(2,2,-1)
45.21	2.0057	5.3	(1,0,-2)
45.21	2.0057	5.3	(0,1,-2)
48.41	1.8804	1.1	(1,1,3)
49.98	1.8247	2.5	(3,2,1)
49.98	1.8247	2.5	(2,3,1)
50.41	1.8102	1.1	(3,3,1)
51.17	1.7851	4.4	(3,2,0)
51.17	1.7851	4.4	(2,3,0)

Get direct link

Energy Properties

Formation Energy/atom

-0.41245

eV/atom

Energy/atom

-17.89791

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.8979

eV/atom

Volume/atom

14.44

Å³

c/a Ratio

0.9930

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

C · 0.429

Element Family

Metalloid-Nonmetal

Solute Fraction

0.571

Interstitial Fraction

0.429

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0790

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9707

J/mol·K

Ω Parameter

0.5001

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

35.216%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5532

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-51.065

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9821

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.430

Family

C-rich Multi-Component

Matrix Element

C · 0.429

Related Tasks

Related computation task IDs (1)

aaahacxy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3200806

Reference Citation

The crystal structure and related material properties of Y2Tc2C3 were obtained from the Materials Project database (MP-ID: mp-3200806, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Y2Tc2C3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.69933070
_cell_length_b   5.69933007
_cell_length_c   5.65944549
_cell_angle_alpha   75.12161217
_cell_angle_beta   75.12161269
_cell_angle_gamma   34.81844194
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2Tc2C3
_chemical_formula_sum   'Y2 Tc2 C3'
_cell_volume   101.09236344
_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  0.38993998  0.38993998  0.32591096  1.0
  Y  Y1  1  0.61006002  0.61006002  0.67408904  1.0
  Tc  Tc2  1  0.15419656  0.15419656  0.11476895  1.0
  Tc  Tc3  1  0.84580344  0.84580344  0.88523105  1.0
  C  C4  1  0.72091079  0.72091079  0.23956759  1.0
  C  C5  1  0.27908921  0.27908921  0.76043241  1.0
  C  C6  1  0.00000000  0.00000000  0.00000000  1.0

Get direct link