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TbCoSi2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-4969 · Space group: Cmcm (#63)

Basic Information

Formula
TbCoSi2
MP-ID
mp-4969
Elements
3
Sites
8
Density
7.0484
g/cm³
Volume
129.12
ų
Cell a
3.9593
Å
Cell b
4.0307
Å
Cell c
8.3399
Å
α Angle
104.04
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Cmcm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic 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
10.94 8.0908 4.5 (0,0,1)
21.97 4.0454 71.0 (0,0,2)
22.73 3.9121 22.9 (0,1,-1)
22.74 3.9103 22.8 (0,1,0)
25.04 3.5563 66.7 (1,0,1)
27.61 3.2303 3.0 (0,1,-2)
27.64 3.2273 3.0 (0,1,1)
31.62 2.8296 45.8 (1,0,2)
32.17 2.7828 79.3 (1,1,-1)
32.17 2.7822 79.4 (1,1,0)
33.22 2.6969 9.3 (0,0,3)
35.56 2.5247 72.8 (0,1,-3)
35.59 2.5223 72.7 (0,1,2)
35.88 2.5029 100.0 (1,1,-2)
35.90 2.5015 99.6 (1,1,1)
40.47 2.2290 79.7 (1,0,3)
42.46 2.1288 12.4 (1,1,-3)
42.49 2.1273 12.4 (1,1,2)
44.81 2.0227 3.2 (0,0,4)
44.98 2.0153 65.6 (0,2,-1)
45.84 1.9797 62.0 (2,0,0)
50.58 1.8046 8.2 (0,2,-3)
50.62 1.8032 8.2 (0,2,1)
50.68 1.8013 32.9 (1,0,4)
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Energy Properties

Formation Energy/atom
-0.74660
eV/atom
Energy/atom
-6.40208
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-16.2709
eV/atom
Volume/atom
16.14
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
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
125.927
GPa
GVRH
61.752
GPa
Young's Modulus E
159.229
GPa
Poisson Ratio ν
0.289
Pugh Ratio K/G
2.039
Vickers Hardness Est.
6.694
GPa
Ductility
Brittle
Anisotropy
0.237
Lame λ
84.759
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Si · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.500

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0397
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6442
J/mol·K
Ω Parameter
0.8361
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
18.114%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3436
smaller = more stable mixing
VEC
6.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-17.500
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.469
Family
Interstitial Alloy
Matrix Element
Si · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.2370
Homogeneous Poisson ν
0.2890
Debye Temperature
519.2
K
Sound Velocity
3,301.7
m/s
Homogeneity
0.2890

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-4969
Reference Citation

The crystal structure and related material properties of TbCoSi2 were obtained from the Materials Project database (MP-ID: mp-4969, 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_TbCoSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.95930328
_cell_length_b   4.03068144
_cell_length_c   8.33989471
_cell_angle_alpha   104.03959340
_cell_angle_beta   89.99999972
_cell_angle_gamma   90.00000032
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbCoSi2
_chemical_formula_sum   'Tb2 Co2 Si4'
_cell_volume   129.11806088
_cell_formula_units_Z   2
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  0.25000003  0.89161249  0.78345773  1.0
  Tb  Tb1  1  0.75000004  0.10839247  0.21655816  1.0
  Co  Co2  1  0.74999996  0.32027967  0.64067798  1.0
  Co  Co3  1  0.25000002  0.67970064  0.35926747  1.0
  Si  Si4  1  0.24999998  0.25030730  0.50033853  1.0
  Si  Si5  1  0.75000001  0.74969763  0.49967918  1.0
  Si  Si6  1  0.74999997  0.45695061  0.91350516  1.0
  Si  Si7  1  0.24999998  0.54305819  0.08651579  1.0
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