TbCoSi3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1069044 · Space group: I4mm (#107)

Materials Project API

Basic Information

Formula

TbCoSi3

MP-ID

mp-1069044

Elements

Sites

Density

6.4776

g/cm³

Volume

77.45

Å³

Cell a

5.5390

Cell b

5.5390

Cell c

5.5390

α Angle

137.22

β Angle

137.22

γ Angle

62.09

Space Group

I4mm

Point Group

4mm

Crystal System

Tetragonal

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
18.70	4.7455	24.3	(1,1,-1)
23.94	3.7171	66.1	(1,0,0)
31.31	2.8566	57.6	(0,0,1)
36.06	2.4908	100.0	(2,1,-1)
36.72	2.4474	91.5	(1,1,0)
37.92	2.3728	13.8	(2,2,-2)
44.87	2.0199	53.7	(1,-1,1)
49.01	1.8586	9.0	(2,0,0)
49.97	1.8252	7.8	(2,2,-1)
51.49	1.7748	17.8	(1,0,1)
53.32	1.7180	23.7	(3,2,-2)
58.33	1.5818	2.7	(3,3,-3)
58.86	1.5689	47.2	(2,1,0)
60.16	1.5381	14.5	(3,1,-1)
65.33	1.4283	17.1	(0,0,2)
67.71	1.3838	19.6	(3,3,-2)
68.62	1.3677	3.3	(1,1,1)
70.65	1.3333	3.5	(2,-1,1)
72.18	1.3087	19.1	(3,2,-1)
73.70	1.2854	5.5	(4,3,-3)
74.24	1.2775	9.2	(1,-1,2)
76.49	1.2454	4.7	(4,2,-2)
76.95	1.2390	10.6	(3,0,0)
77.36	1.2336	21.0	(2,0,1)

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Energy Properties

Formation Energy/atom

-0.62340

eV/atom

Energy/atom

-6.23284

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.7908

eV/atom

Volume/atom

15.49

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

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

Si · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.600

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

0.7955

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.368%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3181

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-16.800

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.534

Family

Interstitial Alloy

Matrix Element

Si · 0.600

Related Tasks

Related computation task IDs (5)

aaacivms aaaemstc aaaeulim aaafamik aaafsbgo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1069044

Reference Citation

The crystal structure and related material properties of TbCoSi3 were obtained from the Materials Project database (MP-ID: mp-1069044, 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…

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Raw CIF Data

# generated using pymatgen
data_TbCoSi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.53894643
_cell_length_b   5.53894643
_cell_length_c   5.53894643
_cell_angle_alpha   137.22485881
_cell_angle_beta   137.22485881
_cell_angle_gamma   62.09226193
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbCoSi3
_chemical_formula_sum   'Tb1 Co1 Si3'
_cell_volume   77.44765818
_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  0.00360796  0.00360796  0.00000000  1.0
  Co  Co1  1  0.66001698  0.66001698  0.00000000  1.0
  Si  Si2  1  0.42829479  0.42829479  0.00000000  1.0
  Si  Si3  1  0.26154014  0.76154014  0.50000000  1.0
  Si  Si4  1  0.76154014  0.26154014  0.50000000  1.0

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