Y2Cr2C3

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1025372 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Y2Cr2C3

MP-ID

mp-1025372

Elements

Sites

Density

5.5974

g/cm³

Volume

94.29

Å³

Cell a

3.3915

Cell b

5.4798

Cell c

5.5372

α Angle

104.74

β Angle

90.00

γ Angle

108.03

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
16.62	5.3354	3.3	(0,0,1)
20.80	4.2708	5.1	(0,1,-1)
27.46	3.2485	21.8	(0,1,1)
27.76	3.2132	15.4	(1,-1,0)
31.24	2.8630	1.1	(1,-1,1)
33.56	2.6703	45.4	(0,1,-2)
33.59	2.6677	10.1	(0,0,2)
33.77	2.6540	100.0	(1,-1,-1)
35.20	2.5494	18.8	(0,2,-1)
35.77	2.5105	29.9	(0,2,0)
38.33	2.3481	84.6	(1,-2,1)
42.13	2.1447	12.0	(1,0,-2)
42.33	2.1354	4.7	(0,2,-2)
42.41	2.1314	19.7	(0,1,2)
43.77	2.0684	5.6	(0,2,1)
44.50	2.0358	4.7	(1,-2,-1)
46.04	1.9713	8.8	(1,-1,-2)
51.38	1.7785	3.4	(0,0,3)
51.72	1.7676	1.1	(1,-3,1)
52.99	1.7281	15.4	(1,-3,0)
54.08	1.6957	18.8	(2,-1,0)
54.69	1.6784	1.4	(0,2,-3)
56.47	1.6295	9.6	(1,-2,-2)
56.56	1.6272	10.0	(0,3,-2)

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Energy Properties

Formation Energy/atom

-0.28903

eV/atom

Energy/atom

-8.86292

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.7144

eV/atom

Volume/atom

13.47

Å³

c/a Ratio

1.6327

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.5051

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.015960

μB/Å³

Elastic Properties

K_VRH

155.926

GPa

G_VRH

68.605

GPa

Young's Modulus E

179.491

GPa

Poisson Ratio ν

0.308

Pugh Ratio K/G

2.273

Vickers Hardness Est.

6.081

GPa

Ductility

Brittle

Anisotropy

0.833

Lame λ

110.189

GPa

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

0.2916

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

35.434%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5739

smaller = more stable mixing

VEC

4.286

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-85.388

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9821

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.470

Family

C-rich Multi-Component

Matrix Element

C · 0.429

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.8330

Homogeneous Poisson ν

0.3080

Debye Temperature

489.7

Sound Velocity

3,914.5

m/s

Homogeneity

0.3080

Related Tasks

Related computation task IDs (5)

aaadmmaa aaadsyzy aaaelzgt aaaeuobg aaafdeht

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025372

Reference Citation

The crystal structure and related material properties of Y2Cr2C3 were obtained from the Materials Project database (MP-ID: mp-1025372, 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_Y2Cr2C3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.39146110
_cell_length_b   5.47979521
_cell_length_c   5.53719892
_cell_angle_alpha   104.73527638
_cell_angle_beta   90.00000000
_cell_angle_gamma   108.02617520
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2Cr2C3
_chemical_formula_sum   'Y2 Cr2 C3'
_cell_volume   94.28944064
_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  0.39473392  0.78946784  0.68313931  1.0
  Y  Y1  1  0.60526608  0.21053216  0.31686069  1.0
  Cr  Cr2  1  0.15640864  0.31281929  0.88827654  1.0
  Cr  Cr3  1  0.84359136  0.68718071  0.11172346  1.0
  C  C4  1  0.71297694  0.42595288  0.77223451  1.0
  C  C5  1  0.28702306  0.57404712  0.22776549  1.0
  C  C6  1  -0.00000000  0.00000000  -0.00000000  1.0

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