Tb2Cr2C3

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1025266 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Tb2Cr2C3

MP-ID

mp-1025266

Elements

Sites

Density

8.0193

g/cm³

Volume

94.81

Å³

Cell a

3.4010

Cell b

5.4692

Cell c

5.5646

α Angle

104.68

β Angle

90.00

γ Angle

108.11

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
16.53	5.3631	1.2	(0,0,1)
17.70	5.0099	1.2	(0,1,0)
20.79	4.2734	25.4	(0,1,-1)
27.41	3.2537	41.8	(0,1,1)
27.70	3.2205	40.3	(1,-1,0)
31.14	2.8717	2.7	(1,-1,1)
33.42	2.6815	15.2	(0,0,2)
33.43	2.6802	47.9	(0,1,-2)
33.67	2.6621	100.0	(1,-1,-1)
35.27	2.5446	24.2	(0,2,-1)
35.85	2.5049	32.9	(0,2,0)
38.30	2.3499	87.0	(1,-2,1)
41.95	2.1535	25.6	(1,-1,2)
42.26	2.1388	16.3	(0,1,2)
42.30	2.1367	3.5	(0,2,-2)
43.78	2.0680	3.4	(0,2,1)
44.44	2.0385	10.3	(1,-2,-1)
45.85	1.9790	5.1	(1,-1,-2)
45.88	1.9779	2.5	(1,-2,2)
51.09	1.7877	7.1	(0,0,3)
53.04	1.7265	21.4	(1,-3,0)
53.92	1.7005	18.7	(2,-1,0)
54.54	1.6827	4.5	(0,2,-3)
54.99	1.6700	1.3	(0,3,0)

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Energy Properties

Formation Energy/atom

-0.29032

eV/atom

Energy/atom

-8.32957

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.8348

eV/atom

Volume/atom

13.54

Å³

c/a Ratio

1.6362

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.5750

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.016610

μB/Å³

Elastic Properties

K_VRH

156.439

GPa

G_VRH

66.367

GPa

Young's Modulus E

174.434

GPa

Poisson Ratio ν

0.314

Pugh Ratio K/G

2.357

Vickers Hardness Est.

5.534

GPa

Ductility

Brittle

Anisotropy

0.875

Lame λ

112.194

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

0.8187

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

34.226%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6165

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-29.878

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

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.8750

Homogeneous Poisson ν

0.3140

Debye Temperature

596.6

Sound Velocity

3,219.1

m/s

Homogeneity

0.3140

Related Tasks

Related computation task IDs (5)

aaadmjqv aaadsszk aaaelyfj aaaeupir aaafbyqs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025266

Reference Citation

The crystal structure and related material properties of Tb2Cr2C3 were obtained from the Materials Project database (MP-ID: mp-1025266, 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_Tb2Cr2C3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.40095768
_cell_length_b   5.46918135
_cell_length_c   5.56459553
_cell_angle_alpha   104.68197151
_cell_angle_beta   90.00000000
_cell_angle_gamma   108.11469346
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb2Cr2C3
_chemical_formula_sum   'Tb2 Cr2 C3'
_cell_volume   94.81158537
_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
  Tb  Tb0  1  0.39548143  0.79096286  0.68350341  1.0
  Tb  Tb1  1  0.60451857  0.20903714  0.31649659  1.0
  Cr  Cr2  1  0.15683058  0.31365916  0.88929347  1.0
  Cr  Cr3  1  0.84316942  0.68633984  0.11070653  1.0
  C  C4  1  0.71197872  0.42395545  0.77294052  1.0
  C  C5  1  0.28802128  0.57604455  0.22705948  1.0
  C  C6  1  -0.00000000  -0.00000000  -0.00000000  1.0

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