Tb2Fe2Si2C

High-Entropy Materials HEA

MP-ID: mp-1077982 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Tb2Fe2Si2C

MP-ID

mp-1077982

Elements

Sites

Density

7.7455

g/cm³

Volume

106.71

Å³

Cell a

4.5198

Cell b

5.4957

Cell c

5.3963

α Angle

93.13

β Angle

65.24

γ Angle

65.72

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

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
18.42	4.8177	38.4	(0,1,0)
22.49	3.9538	16.3	(0,1,-1)
22.66	3.9241	3.1	(1,1,0)
24.71	3.6034	58.1	(1,1,1)
33.89	2.6451	86.8	(1,1,-1)
36.96	2.4320	47.4	(0,2,-1)
37.33	2.4089	1.3	(0,2,0)
37.66	2.3887	100.0	(1,2,1)
38.09	2.3627	21.0	(1,0,-1)
38.19	2.3563	28.1	(0,0,2)
39.58	2.2770	53.6	(1,2,-1)
39.89	2.2599	50.8	(2,1,1)
44.27	2.0460	9.3	(2,2,1)
46.27	1.9620	5.4	(2,2,0)
46.82	1.9402	6.4	(0,2,1)
47.37	1.9193	17.4	(0,1,2)
49.89	1.8279	2.7	(1,3,0)
50.09	1.8211	1.3	(1,2,2)
50.92	1.7933	1.4	(1,1,-2)
53.15	1.7232	3.2	(1,2,-2)
55.08	1.6675	8.3	(1,3,1)
55.13	1.6658	7.2	(0,3,-1)
55.51	1.6555	28.4	(2,3,0)
56.41	1.6311	10.8	(0,1,-3)

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Energy Properties

Formation Energy/atom

-0.09592

eV/atom

Energy/atom

-6.70983

eV/atom

Energy above Hull

0.5874

eV/atom

Uncorrected Energy

-6.7098

eV/atom

Volume/atom

15.24

Å³

c/a Ratio

1.1939

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.2736

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.011940

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tb · 0.286

Element Family

Lanthanide

Solute Fraction

0.714

Interstitial Fraction

0.429

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3518

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.2387

J/mol·K

Ω Parameter

1.0649

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

24.636%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4694

smaller = more stable mixing

VEC

6.571

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-21.224

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9751

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaecukb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1077982

Reference Citation

The crystal structure and related material properties of Tb2Fe2Si2C were obtained from the Materials Project database (MP-ID: mp-1077982, 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_Tb2Fe2Si2C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.51982600
_cell_length_b   5.49568419
_cell_length_c   5.39629744
_cell_angle_alpha   93.13212412
_cell_angle_beta   65.24180946
_cell_angle_gamma   65.71875813
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb2Fe2Si2C
_chemical_formula_sum   'Tb2 Fe2 Si2 C1'
_cell_volume   106.70517107
_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  0.59329100  0.09515500  0.71826400  1.0
  Tb  Tb1  1  0.40670900  0.90484500  0.28173600  1.0
  Fe  Fe2  1  0.20609600  0.72134200  0.86646800  1.0
  Fe  Fe3  1  0.79390400  0.27865800  0.13353200  1.0
  Si  Si4  1  0.13255200  0.48729700  0.24759800  1.0
  Si  Si5  1  0.86744800  0.51270300  0.75240200  1.0
  C  C6  1  0.50000000  0.50000000  0.50000000  1.0

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