Sr(SiTc2)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3200816 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

Sr(SiTc2)2

MP-ID

mp-3200816

Elements

Sites

Density

7.3116

g/cm³

Volume

121.68

Å³

Cell a

7.3186

Cell b

7.3186

Cell c

4.1599

α Angle

90.00

β Angle

90.00

γ Angle

146.90

Space Group

Cmmm

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
12.62	7.0153	80.2	(1,-1,0)
24.88	3.5781	2.8	(1,-1,1)
25.39	3.5077	6.5	(2,-2,0)
28.68	3.1124	2.4	(2,-1,0)
28.68	3.1124	2.4	(1,-2,0)
33.42	2.6816	8.4	(2,-2,1)
36.04	2.4921	100.0	(2,-1,1)
38.50	2.3385	5.4	(3,-3,0)
38.68	2.3280	4.8	(3,-2,0)
43.40	2.0849	25.6	(1,1,0)
43.51	2.0799	25.4	(0,0,2)
44.44	2.0384	1.9	(3,-3,1)
44.60	2.0315	21.2	(3,-2,1)
44.60	2.0315	21.2	(2,-3,1)
45.38	1.9985	6.4	(2,0,0)
45.49	1.9941	6.3	(1,-1,2)
50.52	1.8065	1.1	(4,-3,0)
50.52	1.8065	1.1	(3,-4,0)
51.05	1.7891	1.9	(2,-2,2)
52.15	1.7538	3.4	(4,-4,0)
52.95	1.7293	1.6	(2,-1,2)
55.45	1.6570	9.8	(4,-3,1)
55.45	1.6570	9.8	(3,-4,1)
55.86	1.6459	1.9	(3,-1,1)

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Energy Properties

Formation Energy/atom

-0.34285

eV/atom

Energy/atom

-19.85025

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.8503

eV/atom

Volume/atom

17.38

Å³

c/a Ratio

0.5684

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.727%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3324

smaller = more stable mixing

VEC

4.286

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.536

Family

Interstitial Alloy

Matrix Element

Tc · 0.571

Related Tasks

Related computation task IDs (1)

aaahacyi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3200816

Reference Citation

The crystal structure and related material properties of Sr(SiTc2)2 were obtained from the Materials Project database (MP-ID: mp-3200816, 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_Sr(SiTc2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.31857405
_cell_length_b   7.31857322
_cell_length_c   4.15987748
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   146.89775552
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr(SiTc2)2
_chemical_formula_sum   'Sr1 Si2 Tc4'
_cell_volume   121.68394083
_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
  Sr  Sr0  1  0.00000000  0.00000000  0.00000000  1.0
  Si  Si1  1  0.59645734  0.40354266  0.50000000  1.0
  Si  Si2  1  0.40354266  0.59645734  0.50000000  1.0
  Tc  Tc3  1  0.80571897  0.19428103  0.50000000  1.0
  Tc  Tc4  1  0.19428103  0.80571897  0.50000000  1.0
  Tc  Tc5  1  0.69862545  0.30137455  0.00000000  1.0
  Tc  Tc6  1  0.30137455  0.69862545  0.00000000  1.0

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