LaCoSi3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1068559 · Space group: I4mm (#107)

Materials Project API

Basic Information

Formula

LaCoSi3

MP-ID

mp-1068559

Elements

Sites

Density

5.6033

g/cm³

Volume

83.60

Å³

Cell a

5.6487

Cell b

5.6487

Cell c

5.6487

α Angle

136.74

β Angle

136.74

γ Angle

62.84

Space Group

I4mm

Point Group

4mm

Crystal System

Tetragonal

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
18.41	4.8204	17.2	(1,1,-1)
23.27	3.8230	54.0	(1,0,0)
30.35	2.9447	55.9	(0,0,1)
35.28	2.5442	100.0	(2,1,-1)
35.73	2.5129	88.7	(1,1,0)
37.31	2.4102	12.6	(2,2,-2)
43.46	2.0822	57.4	(1,-1,1)
47.57	1.9115	6.7	(2,0,0)
48.83	1.8651	7.0	(2,2,-1)
49.87	1.8286	14.6	(1,0,1)
52.28	1.7497	22.6	(3,2,-2)
57.17	1.6114	48.1	(2,1,0)
57.34	1.6068	2.2	(3,3,-3)
58.59	1.5757	13.5	(3,1,-1)
63.15	1.4724	18.4	(0,0,2)
66.26	1.4105	19.4	(3,3,-2)
66.39	1.4081	2.4	(1,1,1)
68.26	1.3740	2.8	(2,-1,1)
70.27	1.3396	18.4	(3,2,-1)
71.66	1.3169	9.0	(1,-1,2)
72.25	1.3076	4.8	(4,3,-3)
74.45	1.2744	10.7	(3,0,0)
74.61	1.2721	3.8	(4,2,-2)
74.72	1.2704	20.4	(2,0,1)

Get direct link

Energy Properties

Formation Energy/atom

-0.62724

eV/atom

Energy/atom

-14.48730

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.4873

eV/atom

Volume/atom

16.72

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

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

Si · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.600

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

0.3429

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

22.770%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3181

smaller = more stable mixing

VEC

4.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-36.969

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.574

Family

Interstitial Alloy

Matrix Element

Si · 0.600

Related Tasks

Related computation task IDs (5)

aaaciuvq aaadsbye aaaemtqm aaaeujud aaafdjlg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1068559

Reference Citation

The crystal structure and related material properties of LaCoSi3 were obtained from the Materials Project database (MP-ID: mp-1068559, 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_LaCoSi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.64866014
_cell_length_b   5.64866014
_cell_length_c   5.64866014
_cell_angle_alpha   136.73832699
_cell_angle_beta   136.73832699
_cell_angle_gamma   62.84091213
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaCoSi3
_chemical_formula_sum   'La1 Co1 Si3'
_cell_volume   83.59886111
_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  0.00495850  0.00495850  0.00000000  1.0
  Co  Co1  1  0.66192872  0.66192872  -0.00000000  1.0
  Si  Si2  1  0.42529671  0.42529671  -0.00000000  1.0
  Si  Si3  1  0.26140753  0.76140753  0.50000000  1.0
  Si  Si4  1  0.76140753  0.26140753  0.50000000  1.0

Get direct link