La(SiTc2)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3246625 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

La(SiTc2)2

MP-ID

mp-3246625

Elements

Sites

Density

8.1401

g/cm³

Volume

119.76

Å³

Cell a

7.2524

Cell b

7.2524

Cell c

4.1473

α Angle

90.00

β Angle

90.00

γ Angle

146.70

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
12.74	6.9484	33.9	(1,-1,0)
21.43	4.1473	2.5	(0,0,1)
22.33	3.9817	6.6	(1,0,0)
25.00	3.5612	6.6	(1,-1,1)
25.64	3.4742	8.3	(2,-2,0)
28.86	3.0934	7.9	(2,-1,0)
31.14	2.8722	1.6	(1,0,1)
33.65	2.6632	11.0	(2,-2,1)
36.23	2.4796	100.0	(2,-1,1)
38.88	2.3161	7.0	(3,-3,0)
38.99	2.3103	6.4	(3,-2,0)
43.55	2.0779	23.6	(1,1,0)
43.65	2.0737	23.4	(0,0,2)
44.82	2.0222	3.1	(3,-3,1)
44.91	2.0183	12.0	(2,-3,1)
44.91	2.0183	12.0	(3,-2,1)
45.57	1.9908	2.7	(2,0,0)
45.66	1.9871	2.6	(1,-1,2)
49.56	1.8392	1.7	(1,0,2)
50.88	1.7948	2.0	(2,0,1)
50.98	1.7914	1.7	(3,-4,0)
50.98	1.7914	1.7	(4,-3,0)
51.23	1.7833	1.3	(1,-3,0)
51.23	1.7833	1.3	(3,-1,0)

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Energy Properties

Formation Energy/atom

-0.54789

eV/atom

Energy/atom

-22.14089

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.1409

eV/atom

Volume/atom

17.11

Å³

c/a Ratio

0.5719

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

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

2.8413

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.623%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2799

smaller = more stable mixing

VEC

4.429

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.708

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.562

Family

Interstitial Alloy

Matrix Element

Tc · 0.571

Related Tasks

Related computation task IDs (1)

aaahcssf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3246625

Reference Citation

The crystal structure and related material properties of La(SiTc2)2 were obtained from the Materials Project database (MP-ID: mp-3246625, 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_La(SiTc2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.25240912
_cell_length_b   7.25240953
_cell_length_c   4.14733463
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   146.70083882
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La(SiTc2)2
_chemical_formula_sum   'La1 Si2 Tc4'
_cell_volume   119.76072287
_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
  La  La0  1  0.00000000  0.00000000  0.00000000  1.0
  Si  Si1  1  0.40674477  0.59325523  0.50000000  1.0
  Si  Si2  1  0.59325523  0.40674477  0.50000000  1.0
  Tc  Tc3  1  0.19278901  0.80721099  0.50000000  1.0
  Tc  Tc4  1  0.30245800  0.69754200  0.00000000  1.0
  Tc  Tc5  1  0.80721099  0.19278901  0.50000000  1.0
  Tc  Tc6  1  0.69754200  0.30245800  0.00000000  1.0

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