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Tb2Cr2C3

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

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

Basic Information

Formula
Tb2Cr2C3
MP-ID
mp-1025266
Elements
3
Sites
7
Density
8.0193
g/cm³
Volume
94.81
ų
Cell a
3.4010
Å
Cell b
5.4692
Å
Cell c
5.5646
Å
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
Monoclinic C
Stability
Yes
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
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
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
1.5750
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.016610
μB/ų

Elastic Properties

KVRH
156.439
GPa
GVRH
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
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.430
Family
C-rich Multi-Component
Matrix Element
C · 0.429

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.8750
Homogeneous Poisson ν
0.3140
Debye Temperature
596.6
K
Sound Velocity
3,219.1
m/s
Homogeneity
0.3140

Related Tasks

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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
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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