Tb2Si3Tc8P

High-Entropy Materials HEA

MP-ID: mp-3295113 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Tb2Si3Tc8P

MP-ID

mp-3295113

Elements

Sites

Density

9.2199

g/cm³

Volume

219.20

Å³

Cell a

7.3381

Cell b

7.3381

Cell c

4.0715

α Angle

90.00

β Angle

90.00

γ Angle

91.06

Space Group

Amm2

Point Group

mm2

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
16.93	5.2366	1.1	(1,-1,0)
17.25	5.1406	2.6	(1,1,0)
24.26	3.6684	19.7	(2,0,0)
25.01	3.5601	20.2	(1,0,1)
26.97	3.3057	1.8	(2,-1,0)
27.75	3.2143	16.3	(1,-1,1)
27.96	3.1917	18.4	(1,1,1)
34.25	2.6183	4.6	(2,-2,0)
34.91	2.5703	7.2	(2,2,0)
34.96	2.5663	100.0	(2,-1,1)
35.29	2.5434	92.2	(2,1,1)
38.59	2.3331	52.0	(3,-1,0)
39.04	2.3073	46.8	(3,1,0)
40.98	2.2022	42.9	(2,-2,1)
41.55	2.1734	51.3	(2,2,1)
44.12	2.0525	5.8	(3,-2,0)
44.51	2.0358	58.9	(0,0,2)
44.77	2.0243	32.9	(3,-1,1)
44.92	2.0177	4.2	(3,2,0)
45.17	2.0074	28.4	(3,1,1)
49.71	1.8342	1.5	(4,0,0)
51.11	1.7872	13.0	(4,-1,0)
51.33	1.7800	5.6	(2,0,2)
51.59	1.7717	11.9	(4,1,0)

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Energy Properties

Formation Energy/atom

-0.65633

eV/atom

Energy/atom

-22.47730

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.4773

eV/atom

Volume/atom

15.66

Å³

c/a Ratio

0.5549

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0008

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

Tc · 0.571

Element Family

4d-TM

Solute Fraction

0.429

Interstitial Fraction

0.286

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1164

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.2815

J/mol·K

Ω Parameter

22.3647

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.704%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2978

smaller = more stable mixing

VEC

5.357

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.832

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8053

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmld

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295113

Reference Citation

The crystal structure and related material properties of Tb2Si3Tc8P were obtained from the Materials Project database (MP-ID: mp-3295113, 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_Tb2Si3Tc8P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.33805386
_cell_length_b   7.33805386
_cell_length_c   4.07149542
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   91.05981288
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb2Si3Tc8P
_chemical_formula_sum   'Tb2 Si3 Tc8 P1'
_cell_volume   219.20044966
_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  0.00185444  0.00185444  0.00000000  1.0
  Tb  Tb1  1  0.49952775  0.49952775  0.50000000  1.0
  Si  Si2  1  0.70812311  0.70812311  0.00000000  1.0
  Si  Si3  1  0.78837970  0.21126327  0.50000000  1.0
  Si  Si4  1  0.21126327  0.78837970  0.50000000  1.0
  Tc  Tc5  1  0.58258531  0.16169527  0.00000000  1.0
  Tc  Tc6  1  0.41275293  0.84058006  0.00000000  1.0
  Tc  Tc7  1  0.65078352  0.90474829  0.50000000  1.0
  Tc  Tc8  1  0.09629838  0.34751583  0.50000000  1.0
  Tc  Tc9  1  0.34751583  0.09629838  0.50000000  1.0
  Tc  Tc10  1  0.90474829  0.65078352  0.50000000  1.0
  Tc  Tc11  1  0.16169527  0.58258531  0.00000000  1.0
  Tc  Tc12  1  0.84058006  0.41275293  0.00000000  1.0
  P  P13  1  0.29389216  0.29389216  0.00000000  1.0

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