LaSiRu2C

High-Entropy Materials HEA

MP-ID: mp-3252575 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

LaSiRu2C

MP-ID

mp-3252575

Elements

Sites

Density

7.8777

g/cm³

Volume

160.68

Å³

Cell a

5.9179

Cell b

5.9179

Cell c

7.1881

α Angle

90.00

β Angle

90.00

γ Angle

140.34

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
23.55	3.7773	1.1	(1,0,0)
26.66	3.3438	25.0	(1,0,1)
26.66	3.3438	25.0	(0,1,1)
29.58	3.0195	60.7	(1,-1,2)
32.16	2.7834	2.3	(2,-2,0)
32.86	2.7255	77.2	(2,-1,0)
32.86	2.7255	77.2	(1,-2,0)
34.44	2.6038	100.0	(1,0,2)
34.44	2.6038	100.0	(0,1,2)
34.56	2.5956	88.5	(2,-2,1)
35.22	2.5484	39.1	(2,-1,1)
35.22	2.5484	39.1	(1,-2,1)
41.01	2.2008	70.6	(1,-1,3)
41.01	2.2007	21.7	(2,-2,2)
41.59	2.1717	7.3	(2,-1,2)
41.59	2.1717	7.3	(1,-2,2)
44.79	2.0233	38.9	(1,0,3)
45.16	2.0078	68.1	(1,1,0)
46.64	1.9474	7.1	(3,-2,0)
48.43	1.8796	3.6	(3,-2,1)
49.10	1.8556	7.4	(3,-3,0)
50.73	1.7995	11.7	(2,-1,3)
50.73	1.7995	11.7	(1,-2,3)
50.81	1.7970	12.3	(0,0,4)

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Energy Properties

Formation Energy/atom

-0.61825

eV/atom

Energy/atom

-20.48122

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.4812

eV/atom

Volume/atom

16.07

Å³

c/a Ratio

1.2147

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

Ru · 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

0.6770

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

28.930%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4903

smaller = more stable mixing

VEC

5.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-38.992

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9610

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdbnb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3252575

Reference Citation

The crystal structure and related material properties of LaSiRu2C were obtained from the Materials Project database (MP-ID: mp-3252575, 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_LaSiRu2C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.91785769
_cell_length_b   5.91785707
_cell_length_c   7.18811448
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   140.33530556
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaSiRu2C
_chemical_formula_sum   'La2 Si2 Ru4 C2'
_cell_volume   160.68097558
_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  0.55234620  0.44765380  0.25000000  1.0
  La  La1  1  0.44765380  0.55234620  0.75000000  1.0
  Si  Si2  1  0.27240243  0.72759757  0.25000000  1.0
  Si  Si3  1  0.72759757  0.27240243  0.75000000  1.0
  Ru  Ru4  1  0.83557789  0.16442211  0.05887500  1.0
  Ru  Ru5  1  0.16442211  0.83557789  0.94112500  1.0
  Ru  Ru6  1  0.16442211  0.83557789  0.55887500  1.0
  Ru  Ru7  1  0.83557789  0.16442211  0.44112500  1.0
  C  C8  1  0.00000000  0.00000000  0.00000000  1.0
  C  C9  1  0.00000000  0.00000000  0.50000000  1.0

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