LaSiTc2C

High-Entropy Materials HEA

MP-ID: mp-3252939 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

LaSiTc2C

MP-ID

mp-3252939

Elements

Sites

Density

7.6122

g/cm³

Volume

163.61

Å³

Cell a

5.8537

Cell b

5.8537

Cell c

7.3661

α Angle

90.00

β Angle

90.00

γ Angle

139.59

Space Group

Cmcm

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
16.13	5.4936	2.1	(1,-1,0)
23.45	3.7943	2.1	(0,1,0)
23.45	3.7943	2.1	(1,0,0)
26.42	3.3731	47.2	(1,0,1)
29.19	3.0592	81.3	(1,-1,2)
33.00	2.7143	85.8	(1,-2,0)
33.00	2.7143	85.8	(2,-1,0)
33.92	2.6428	100.0	(0,1,2)
33.92	2.6428	100.0	(1,0,2)
34.86	2.5737	86.0	(2,-2,1)
35.24	2.5469	29.1	(1,-2,1)
35.24	2.5469	29.1	(2,-1,1)
40.23	2.2417	64.6	(1,-1,3)
40.99	2.2019	20.8	(2,-2,2)
41.32	2.1850	3.8	(1,-2,2)
41.32	2.1850	3.8	(2,-1,2)
43.92	2.0614	47.9	(1,0,3)
44.84	2.0215	70.2	(1,1,0)
47.07	1.9307	4.7	(2,-3,0)
47.07	1.9307	4.7	(3,-2,0)
48.76	1.8676	2.4	(2,-3,1)
48.76	1.8676	2.4	(3,-2,1)
49.50	1.8415	12.9	(0,0,4)
49.79	1.8312	9.9	(3,-3,0)

Get direct link

Energy Properties

Formation Energy/atom

-0.54097

eV/atom

Energy/atom

-20.61999

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.6200

eV/atom

Volume/atom

16.36

Å³

c/a Ratio

1.2584

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 · 0.400

Element Family

4d-TM

Solute Fraction

0.600

Interstitial Fraction

0.400

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3322

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0757

J/mol·K

Ω Parameter

1.2063

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

28.865%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4600

smaller = more stable mixing

VEC

4.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-21.233

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9610

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdcbb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3252939

Reference Citation

The crystal structure and related material properties of LaSiTc2C were obtained from the Materials Project database (MP-ID: mp-3252939, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_LaSiTc2C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.85369120
_cell_length_b   5.85369200
_cell_length_c   7.36612881
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   139.59471975
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaSiTc2C
_chemical_formula_sum   'La2 Si2 Tc4 C2'
_cell_volume   163.60680565
_cell_formula_units_Z   2
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  0.54518227  0.45481773  0.25000000  1.0
  La  La1  1  0.45481773  0.54518227  0.75000000  1.0
  Si  Si2  1  0.26819953  0.73180047  0.25000000  1.0
  Si  Si3  1  0.73180047  0.26819953  0.75000000  1.0
  Tc  Tc4  1  0.82743277  0.17256723  0.06014629  1.0
  Tc  Tc5  1  0.17256723  0.82743277  0.93985371  1.0
  Tc  Tc6  1  0.17256723  0.82743277  0.56014629  1.0
  Tc  Tc7  1  0.82743277  0.17256723  0.43985371  1.0
  C  C8  1  0.00000000  0.00000000  0.00000000  1.0
  C  C9  1  0.00000000  0.00000000  0.50000000  1.0

Get direct link