TbCo2SiC

High-Entropy Materials HEA

MP-ID: mp-3246925 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

TbCo2SiC

MP-ID

mp-3246925

Elements

Sites

Density

8.1480

g/cm³

Volume

129.16

Å³

Cell a

5.5292

Cell b

5.5292

Cell c

6.6655

α Angle

90.00

β Angle

90.00

γ Angle

140.67

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

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
17.03	5.2066	8.7	(1,-1,0)
21.66	4.1032	10.6	(1,-1,1)
25.41	3.5046	17.4	(1,0,0)
26.75	3.3328	8.4	(0,0,2)
28.78	3.1020	15.7	(1,0,1)
31.88	2.8070	28.6	(1,-1,2)
35.36	2.5384	45.5	(2,-1,0)
37.07	2.4249	46.9	(2,-2,1)
37.23	2.4151	100.0	(1,0,2)
37.93	2.3722	54.1	(2,-1,1)
44.14	2.0516	7.6	(2,-2,2)
44.33	2.0436	23.0	(1,-1,3)
48.51	1.8765	4.8	(1,0,3)
48.95	1.8609	25.5	(1,1,0)
50.20	1.8174	1.4	(3,-2,0)
52.16	1.7534	8.2	(3,-2,1)
52.20	1.7523	1.1	(2,0,0)
54.12	1.6947	2.1	(2,0,1)
54.28	1.6900	2.5	(2,-2,3)
54.65	1.6795	6.0	(3,-3,1)
54.92	1.6719	16.7	(2,-1,3)
55.11	1.6664	8.0	(0,0,4)
56.65	1.6248	2.5	(1,1,2)
57.78	1.5956	1.7	(3,-2,2)

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Energy Properties

Formation Energy/atom

-0.56141

eV/atom

Energy/atom

-15.84458

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.8446

eV/atom

Volume/atom

12.92

Å³

c/a Ratio

1.2055

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

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

Co · 0.400

Element Family

3d-TM

Solute Fraction

0.600

Interstitial Fraction

0.400

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3322

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0757

J/mol·K

Ω Parameter

0.9012

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

25.185%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4596

smaller = more stable mixing

VEC

7.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-26.240

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9610

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahctdt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3246925

Reference Citation

The crystal structure and related material properties of TbCo2SiC were obtained from the Materials Project database (MP-ID: mp-3246925, 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_TbCo2SiC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.52916337
_cell_length_b   5.52916331
_cell_length_c   6.66553094
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   140.66565917
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbCo2SiC
_chemical_formula_sum   'Tb2 Co4 Si2 C2'
_cell_volume   129.16247590
_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  0.55255733  0.44744267  0.25000000  1.0
  Tb  Tb1  1  0.44744267  0.55255733  0.75000000  1.0
  Co  Co2  1  0.83609239  0.16390761  0.05668693  1.0
  Co  Co3  1  0.16390761  0.83609239  0.94331307  1.0
  Co  Co4  1  0.16390761  0.83609239  0.55668693  1.0
  Co  Co5  1  0.83609239  0.16390761  0.44331307  1.0
  Si  Si6  1  0.27268314  0.72731686  0.25000000  1.0
  Si  Si7  1  0.72731686  0.27268314  0.75000000  1.0
  C  C8  1  0.00000000  0.00000000  0.00000000  1.0
  C  C9  1  0.00000000  0.00000000  0.50000000  1.0

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