La(SiIr)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-10152 · Space group: P4/nmm (#129)

Materials Project API

Basic Information

Formula

La(SiIr)2

MP-ID

mp-10152

Elements

Sites

Density

10.9184

g/cm³

Volume

176.27

Å³

Cell a

4.2075

Cell b

4.2075

Cell c

9.9570

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/nmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

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
8.88	9.9570	9.5	(0,0,1)
17.82	4.9785	7.8	(0,0,2)
26.86	3.3190	40.6	(0,0,3)
27.76	3.2136	38.9	(1,0,2)
30.04	2.9752	13.7	(1,1,0)
31.38	2.8506	100.0	(1,1,1)
34.42	2.6058	83.1	(1,0,3)
35.14	2.5539	92.6	(1,1,2)
35.14	2.5539	30.9	(1,1,-2)
36.08	2.4892	4.1	(0,0,4)
42.99	2.1038	90.1	(2,0,0)
45.55	1.9914	7.0	(0,0,5)
46.88	1.9379	1.3	(2,0,2)
46.88	1.9379	1.3	(2,0,-2)
47.63	1.9092	9.3	(1,-1,4)
47.63	1.9092	27.9	(1,1,4)
50.72	1.8000	29.5	(1,0,5)
51.43	1.7769	28.7	(2,0,3)
51.95	1.7601	14.6	(2,1,2)
55.53	1.6549	1.6	(1,1,5)
56.19	1.6369	40.8	(2,1,3)
57.34	1.6068	4.3	(2,0,4)
59.92	1.5438	7.9	(1,0,6)
62.43	1.4876	30.0	(2,2,0)

Get direct link

Energy Properties

Formation Energy/atom

-1.03724

eV/atom

Energy/atom

-7.72994

eV/atom

Energy above Hull

0.0183

eV/atom

Uncorrected Energy

-31.5260

eV/atom

Volume/atom

17.63

Å³

c/a Ratio

2.3665

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

Si · 0.400

Element Family

Metalloid-Nonmetal

Solute Fraction

0.600

Interstitial Fraction

0.400

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0549

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7706

J/mol·K

Ω Parameter

0.5909

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.462%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4030

smaller = more stable mixing

VEC

5.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-29.820

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.456

Family

Si-rich Multi-Component

Matrix Element

Si · 0.400

Related Tasks

Related computation task IDs (5)

aaadmtmv aaadsbul aaaeurth aaafdizy aaagbfik

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-10152

Reference Citation

The crystal structure and related material properties of La(SiIr)2 were obtained from the Materials Project database (MP-ID: mp-10152, 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_La(SiIr)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.20752522
_cell_length_b   4.20752519
_cell_length_c   9.95695143
_cell_angle_alpha   89.99999757
_cell_angle_beta   89.99999706
_cell_angle_gamma   90.00000572
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La(SiIr)2
_chemical_formula_sum   'La2 Si4 Ir4'
_cell_volume   176.27058312
_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  0.49999996  -0.00000000  0.25644064  1.0
  La  La1  1  0.00000006  0.49999992  0.74357102  1.0
  Si  Si2  1  0.00000000  0.49999998  0.12748989  1.0
  Si  Si3  1  0.50000002  -0.00000000  0.87251516  1.0
  Si  Si4  1  -0.00000005  -0.00000002  0.49999448  1.0
  Si  Si5  1  0.49999999  0.50000004  0.49999449  1.0
  Ir  Ir6  1  -0.00000003  0.50000002  0.37372892  1.0
  Ir  Ir7  1  0.49999994  0.00000005  0.62626188  1.0
  Ir  Ir8  1  0.00000004  0.00000002  0.00000226  1.0
  Ir  Ir9  1  0.50000006  0.50000000  0.00000227  1.0

Get direct link