La20GaSi11

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3295013 · Space group: P4 (#75)

Materials Project API

Basic Information

Formula

La20GaSi11

MP-ID

mp-3295013

Elements

Sites

Density

5.7302

g/cm³

Volume

914.79

Å³

Cell a

7.9885

Cell b

7.9885

Cell c

14.3348

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

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
15.69	5.6487	1.2	(1,1,0)
16.62	5.3349	1.0	(1,0,2)
20.01	4.4365	6.1	(1,1,2)
22.26	3.9943	8.3	(2,0,0)
24.85	3.5837	11.0	(0,0,4)
25.53	3.4890	17.4	(2,0,2)
25.70	3.4665	43.4	(2,1,1)
27.27	3.2698	4.1	(1,0,4)
27.90	3.1974	5.1	(2,1,2)
29.52	3.0261	16.2	(1,1,4)
31.26	2.8613	100.0	(2,1,3)
31.68	2.8244	22.6	(2,2,0)
33.60	2.6674	54.4	(2,0,4)
35.48	2.5301	2.2	(2,1,4)
35.54	2.5262	43.3	(3,1,0)
36.10	2.4879	1.1	(3,1,1)
37.65	2.3891	10.4	(0,0,6)
37.76	2.3825	1.3	(3,1,2)
39.36	2.2890	3.1	(1,0,6)
40.34	2.2360	3.5	(2,1,5)
41.23	2.1896	3.2	(3,2,1)
44.17	2.0503	4.1	(2,0,6)
45.68	1.9860	2.0	(2,1,6)
47.35	1.9200	18.1	(4,1,1)

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Energy Properties

Formation Energy/atom

-0.67159

eV/atom

Energy/atom

-22.63565

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.6357

eV/atom

Volume/atom

28.59

Å³

c/a Ratio

1.7944

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.3485

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000380

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

La · 0.625

Element Family

Lanthanide

Solute Fraction

0.375

Interstitial Fraction

0.344

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7691

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.3945

J/mol·K

Ω Parameter

0.2623

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

22.344%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3840

smaller = more stable mixing

VEC

3.344

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-32.540

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7001

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.644

Family

Interstitial Alloy

Matrix Element

La · 0.625

Related Tasks

Related computation task IDs (1)

aaahfmhh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295013

Reference Citation

The crystal structure and related material properties of La20GaSi11 were obtained from the Materials Project database (MP-ID: mp-3295013, 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_La20GaSi11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.98849226
_cell_length_b   7.98849226
_cell_length_c   14.33478696
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La20GaSi11
_chemical_formula_sum   'La20 Ga1 Si11'
_cell_volume   914.78888675
_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  0.50000000  0.00000000  0.77864008  1.0
  La  La1  1  0.32894602  0.31620880  0.10426959  1.0
  La  La2  1  0.83011356  0.81498609  0.89550740  1.0
  La  La3  1  0.00000000  0.50000000  0.22642734  1.0
  La  La4  1  0.82727118  0.18276887  0.39379188  1.0
  La  La5  1  0.16988644  0.18501391  0.89550740  1.0
  La  La6  1  0.67105398  0.68379120  0.10426959  1.0
  La  La7  1  0.00000000  0.50000000  0.72065382  1.0
  La  La8  1  0.81314321  0.83284062  0.60677887  1.0
  La  La9  1  0.31723113  0.32727118  0.39379188  1.0
  La  La10  1  0.18379120  0.82894602  0.10426959  1.0
  La  La11  1  0.18685679  0.16715938  0.60677887  1.0
  La  La12  1  0.81620880  0.17105398  0.10426959  1.0
  La  La13  1  0.33284062  0.68685679  0.60677887  1.0
  La  La14  1  0.50000000  0.00000000  0.27424973  1.0
  La  La15  1  0.68501391  0.33011356  0.89550740  1.0
  La  La16  1  0.66715938  0.31314321  0.60677887  1.0
  La  La17  1  0.31498609  0.66988644  0.89550740  1.0
  La  La18  1  0.17272882  0.81723113  0.39379188  1.0
  La  La19  1  0.68276887  0.67272882  0.39379188  1.0
  Ga  Ga20  1  0.00000000  0.50000000  0.49969795  1.0
  Si  Si21  1  0.61337590  0.38680765  0.24870975  1.0
  Si  Si22  1  0.88678597  0.11411153  0.75132276  1.0
  Si  Si23  1  0.50000000  0.00000000  0.49679246  1.0
  Si  Si24  1  0.88680765  0.88662410  0.24870975  1.0
  Si  Si25  1  0.00000000  0.50000000  0.00362147  1.0
  Si  Si26  1  0.11321403  0.88588847  0.75132276  1.0
  Si  Si27  1  0.38588847  0.38678597  0.75132276  1.0
  Si  Si28  1  0.11319235  0.11337590  0.24870975  1.0
  Si  Si29  1  0.38662410  0.61319235  0.24870975  1.0
  Si  Si30  1  0.61411153  0.61321403  0.75132276  1.0
  Si  Si31  1  0.50000000  0.00000000  0.99839115  1.0

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