SmLu(Co3Si2)2

High-Entropy Materials HEA

MP-ID: mp-3248569 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

SmLu(Co3Si2)2

MP-ID

mp-3248569

Elements

Sites

Density

8.2566

g/cm³

Volume

159.14

Å³

Cell a

6.2087

Cell b

6.2087

Cell c

6.2087

α Angle

130.32

β Angle

113.84

γ Angle

87.06

Space Group

Imm2

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
16.37	5.4145	1.0	(0,1,-1)
19.67	4.5136	10.4	(1,0,-1)
19.67	4.5136	10.4	(0,1,0)
19.72	4.5014	10.0	(1,1,-1)
21.50	4.1338	7.5	(0,0,1)
26.30	3.3886	1.9	(1,-1,1)
29.33	3.0447	1.1	(1,1,-2)
29.33	3.0447	1.1	(1,1,0)
33.06	2.7099	100.0	(2,-1,0)
33.09	2.7072	22.9	(0,2,-2)
33.09	2.7072	22.9	(2,0,0)
34.38	2.6083	10.2	(1,-1,-1)
34.48	2.6012	13.3	(2,1,-2)
34.48	2.6012	13.3	(1,2,-1)
38.30	2.3498	6.9	(1,0,-2)
38.30	2.3498	6.9	(0,1,1)
39.95	2.2568	37.2	(2,0,-2)
39.95	2.2568	37.2	(0,2,0)
40.06	2.2507	41.5	(2,2,-2)
43.80	2.0669	36.8	(0,0,2)
43.88	2.0634	45.4	(1,2,-3)
43.88	2.0634	45.4	(0,3,-2)
45.91	1.9767	2.5	(2,2,-3)
45.91	1.9767	2.5	(1,3,-2)

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Energy Properties

Formation Energy/atom

-0.61124

eV/atom

Energy/atom

-15.80401

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.8040

eV/atom

Volume/atom

13.26

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

Co · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1269

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3693

J/mol·K

Ω Parameter

0.6902

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.789%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2499

smaller = more stable mixing

VEC

6.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-23.333

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8129

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcvoz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3248569

Reference Citation

The crystal structure and related material properties of SmLu(Co3Si2)2 were obtained from the Materials Project database (MP-ID: mp-3248569, 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_SmLu(Co3Si2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.20869031
_cell_length_b   6.20868981
_cell_length_c   6.20869098
_cell_angle_alpha   130.31803668
_cell_angle_beta   113.84462776
_cell_angle_gamma   87.06014636
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmLu(Co3Si2)2
_chemical_formula_sum   'Sm1 Lu1 Co6 Si4'
_cell_volume   159.13801785
_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
  Sm  Sm0  1  0.25000000  0.53148291  0.28148291  1.0
  Lu  Lu1  1  0.75000000  0.45833979  0.70833979  1.0
  Co  Co2  1  0.00314683  0.00219261  0.50533944  1.0
  Co  Co3  1  0.49685317  0.00219261  0.99904578  1.0
  Co  Co4  1  0.72296414  0.00368174  0.72288170  1.0
  Co  Co5  1  0.21919896  0.49991856  0.72288170  1.0
  Co  Co6  1  0.28080104  0.00368174  0.28071860  1.0
  Co  Co7  1  0.77703586  0.49991856  0.28071860  1.0
  Si  Si8  1  0.07538788  0.87257250  0.79718463  1.0
  Si  Si9  1  0.91572587  0.11783798  0.20211111  1.0
  Si  Si10  1  0.58427413  0.78638724  0.20211111  1.0
  Si  Si11  1  0.42461212  0.22179475  0.79718463  1.0

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