La19YbGaSi11

High-Entropy Materials HEA

MP-ID: mp-3293042 · Space group: P4 (#75)

Materials Project API

Basic Information

Formula

La19YbGaSi11

MP-ID

mp-3293042

Elements

Sites

Density

5.8299

g/cm³

Volume

908.88

Å³

Cell a

7.9616

Cell b

7.9616

Cell c

14.3387

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

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
15.74	5.6297	1.9	(1,1,0)
20.05	4.4277	7.5	(1,1,2)
22.33	3.9808	7.6	(2,0,0)
24.84	3.5847	10.2	(0,0,4)
25.60	3.4803	19.6	(2,0,2)
25.78	3.4556	43.6	(2,1,1)
27.28	3.2686	3.4	(1,0,4)
27.98	3.1889	4.0	(2,1,2)
29.54	3.0237	18.0	(1,1,4)
31.33	2.8553	100.0	(2,1,3)
31.79	2.8148	23.9	(2,2,0)
33.64	2.6638	57.9	(2,0,4)
35.54	2.5262	2.0	(2,1,4)
35.66	2.5177	44.6	(3,1,0)
37.64	2.3898	11.3	(0,0,6)
37.88	2.3755	1.9	(3,1,2)
39.37	2.2889	2.4	(1,0,6)
40.39	2.2334	3.6	(2,1,5)
41.37	2.1824	3.4	(3,2,1)
44.20	2.0489	3.5	(2,0,6)
45.72	1.9843	1.6	(2,1,6)
47.51	1.9137	18.3	(4,1,1)
48.42	1.8801	1.8	(3,2,4)
48.51	1.8766	5.7	(3,3,0)

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Energy Properties

Formation Energy/atom

-0.67111

eV/atom

Energy/atom

-22.84718

eV/atom

Energy above Hull

0.0066

eV/atom

Uncorrected Energy

-22.8472

eV/atom

Volume/atom

28.40

Å³

c/a Ratio

1.8010

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0170

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002220

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

La · 0.594

Element Family

Lanthanide

Solute Fraction

0.406

Interstitial Fraction

0.344

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8932

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.4261

J/mol·K

Ω Parameter

0.3197

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

22.234%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3840

smaller = more stable mixing

VEC

3.688

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-30.942

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6443

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjjm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293042

Reference Citation

The crystal structure and related material properties of La19YbGaSi11 were obtained from the Materials Project database (MP-ID: mp-3293042, 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_La19YbGaSi11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.96155486
_cell_length_b   7.96155486
_cell_length_c   14.33869178
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La19YbGaSi11
_chemical_formula_sum   'La19 Yb1 Ga1 Si11'
_cell_volume   908.87741855
_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  0.78223420  1.0
  La  La1  1  0.32382838  0.31848901  0.10343815  1.0
  La  La2  1  0.83065629  0.81381236  0.89551420  1.0
  La  La3  1  0.82643548  0.18273169  0.39335699  1.0
  La  La4  1  0.16934371  0.18618764  0.89551420  1.0
  La  La5  1  0.67617162  0.68151099  0.10343815  1.0
  La  La6  1  0.00000000  0.50000000  0.71785176  1.0
  La  La7  1  0.81294868  0.83389525  0.60671512  1.0
  La  La8  1  0.31726831  0.32643548  0.39335699  1.0
  La  La9  1  0.18151099  0.82382838  0.10343815  1.0
  La  La10  1  0.18705132  0.16610475  0.60671512  1.0
  La  La11  1  0.81848901  0.17617162  0.10343815  1.0
  La  La12  1  0.33389525  0.68705132  0.60671512  1.0
  La  La13  1  0.50000000  0.00000000  0.26865397  1.0
  La  La14  1  0.68618764  0.33065629  0.89551420  1.0
  La  La15  1  0.66610475  0.31294868  0.60671512  1.0
  La  La16  1  0.31381236  0.66934371  0.89551420  1.0
  La  La17  1  0.17356452  0.81726831  0.39335699  1.0
  La  La18  1  0.68273169  0.67356452  0.39335699  1.0
  Yb  Yb19  1  0.00000000  0.50000000  0.24074521  1.0
  Ga  Ga20  1  0.00000000  0.50000000  0.49786300  1.0
  Si  Si21  1  0.61083410  0.38660599  0.24691728  1.0
  Si  Si22  1  0.88616207  0.11418600  0.75161294  1.0
  Si  Si23  1  0.50000000  0.00000000  0.49312147  1.0
  Si  Si24  1  0.88660599  0.88916590  0.24691728  1.0
  Si  Si25  1  0.00000000  0.50000000  0.00773630  1.0
  Si  Si26  1  0.11383793  0.88581400  0.75161294  1.0
  Si  Si27  1  0.38581400  0.38616207  0.75161294  1.0
  Si  Si28  1  0.11339401  0.11083410  0.24691728  1.0
  Si  Si29  1  0.38916590  0.61339401  0.24691728  1.0
  Si  Si30  1  0.61418600  0.61383793  0.75161294  1.0
  Si  Si31  1  0.50000000  0.00000000  0.00156735  1.0

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