Tb3Y(Si4Tc3)2

High-Entropy Materials HEA

MP-ID: mp-3294026 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Tb3Y(Si4Tc3)2

MP-ID

mp-3294026

Elements

Sites

Density

7.8659

g/cm³

Volume

290.98

Å³

Cell a

6.7701

Cell b

6.7782

Cell c

6.7561

α Angle

69.83

β Angle

89.90

γ Angle

89.14

Space Group

Point Group

Crystal System

Triclinic

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
13.08	6.7693	4.9	(1,0,0)
13.92	6.3618	3.4	(0,1,0)
13.96	6.3417	4.1	(0,0,1)
15.97	5.5488	2.2	(0,1,1)
19.00	4.6719	6.2	(1,1,0)
19.14	4.6364	7.4	(1,0,-1)
19.21	4.6197	3.9	(1,0,1)
19.29	4.6006	1.7	(1,-1,0)
20.80	4.2699	12.6	(1,-1,-1)
22.96	3.8729	1.0	(0,1,-1)
26.33	3.3846	6.9	(2,0,0)
26.38	3.3785	31.6	(1,1,-1)
26.65	3.3450	12.6	(1,-1,1)
26.67	3.3425	10.0	(0,2,1)
28.05	3.1809	12.6	(0,2,0)
28.14	3.1708	53.6	(0,0,2)
29.64	3.0142	28.3	(1,2,1)
29.71	3.0073	32.3	(2,1,0)
29.82	2.9958	24.3	(1,1,2)
29.88	2.9905	5.4	(2,0,-1)
29.93	2.9856	9.5	(1,-1,-2)
29.97	2.9815	15.5	(2,0,1)
29.98	2.9802	45.4	(1,-2,-1)
30.10	2.9692	41.8	(2,-1,0)

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Energy Properties

Formation Energy/atom

-0.75919

eV/atom

Energy/atom

-19.64646

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.6465

eV/atom

Volume/atom

16.17

Å³

c/a Ratio

0.9979

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

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

Si · 0.444

Element Family

Metalloid-Nonmetal

Solute Fraction

0.556

Interstitial Fraction

0.444

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1858

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.8589

J/mol·K

Ω Parameter

4.6358

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.776%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3211

smaller = more stable mixing

VEC

5.111

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.107

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8554

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkvi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294026

Reference Citation

The crystal structure and related material properties of Tb3Y(Si4Tc3)2 were obtained from the Materials Project database (MP-ID: mp-3294026, 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_Tb3Y(Si4Tc3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.77010459
_cell_length_b   6.77823905
_cell_length_c   6.75605613
_cell_angle_alpha   69.82919073
_cell_angle_beta   89.89590092
_cell_angle_gamma   89.13542109
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb3Y(Si4Tc3)2
_chemical_formula_sum   'Tb3 Y1 Si8 Tc6'
_cell_volume   290.98166730
_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  0.16540727  0.94242549  0.19138876  1.0
  Tb  Tb1  1  0.33081272  0.43972280  0.19364352  1.0
  Tb  Tb2  1  0.82992563  0.05530886  0.80940991  1.0
  Y  Y3  1  0.66725209  0.56188795  0.80961173  1.0
  Si  Si4  1  0.55095303  0.12186918  0.10359130  1.0
  Si  Si5  1  0.36412302  0.63478895  0.50587911  1.0
  Si  Si6  1  0.85973035  0.86813879  0.48698910  1.0
  Si  Si7  1  0.04852268  0.37197899  0.90005054  1.0
  Si  Si8  1  0.14998172  0.12400236  0.52986937  1.0
  Si  Si9  1  0.64484026  0.37417281  0.48648642  1.0
  Si  Si10  1  0.94881345  0.61716769  0.10300738  1.0
  Si  Si11  1  0.43651980  0.88958411  0.88665980  1.0
  Tc  Tc12  1  0.84531006  0.24106038  0.24152629  1.0
  Tc  Tc13  1  0.35560320  0.27521763  0.76127956  1.0
  Tc  Tc14  1  0.14899097  0.74140003  0.75453650  1.0
  Tc  Tc15  1  0.65279248  0.74575641  0.23618037  1.0
  Tc  Tc16  1  0.49931041  0.00126763  0.50062473  1.0
  Tc  Tc17  1  0.00111086  0.49425194  0.49926560  1.0

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