LaYZn5Sn

High-Entropy Materials HEA

MP-ID: mp-3296623 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

LaYZn5Sn

MP-ID

mp-3296623

Elements

Sites

Density

6.8466

g/cm³

Volume

326.73

Å³

Cell a

8.4803

Cell b

8.4803

Cell c

9.0309

α Angle

90.00

β Angle

90.00

γ Angle

149.80

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
20.82	4.2662	1.1	(1,0,0)
22.49	3.9540	1.1	(1,-1,2)
23.87	3.7285	7.2	(2,-2,1)
25.94	3.4345	2.4	(2,-1,0)
27.79	3.2101	6.6	(2,-1,1)
28.79	3.1010	55.0	(1,0,2)
29.45	3.0329	1.9	(2,-2,2)
31.67	2.8254	5.7	(1,-1,3)
32.76	2.7336	100.0	(2,-1,2)
32.82	2.7292	14.9	(3,-3,0)
34.08	2.6311	66.2	(3,-2,0)
34.33	2.6125	11.3	(3,-3,1)
35.54	2.5261	3.0	(3,-2,1)
36.53	2.4596	35.4	(1,0,3)
37.07	2.4252	2.2	(2,-2,3)
38.55	2.3357	44.0	(3,-3,2)
39.65	2.2733	2.9	(3,-2,2)
39.82	2.2638	10.8	(2,-1,3)
39.93	2.2577	21.6	(0,0,4)
40.84	2.2094	57.6	(1,1,0)
41.49	2.1765	9.3	(1,-1,4)
44.25	2.0469	2.5	(4,-4,0)
44.83	2.0219	20.3	(3,-3,3)
44.98	2.0153	13.7	(4,-3,1)

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Energy Properties

Formation Energy/atom

-0.52098

eV/atom

Energy/atom

-15.44068

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.4407

eV/atom

Volume/atom

20.42

Å³

c/a Ratio

1.0649

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0028

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zn · 0.625

Element Family

3d-TM

Solute Fraction

0.375

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0735

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9254

J/mol·K

Ω Parameter

0.4063

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.334%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2568

smaller = more stable mixing

VEC

8.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-19.112

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7744

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahforf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296623

Reference Citation

The crystal structure and related material properties of LaYZn5Sn were obtained from the Materials Project database (MP-ID: mp-3296623, 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_LaYZn5Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.48032133
_cell_length_b   8.48032146
_cell_length_c   9.03087061
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   149.79650732
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaYZn5Sn
_chemical_formula_sum   'La2 Y2 Zn10 Sn2'
_cell_volume   326.72693167
_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  0.00000000  0.00000000  0.50000000  1.0
  La  La1  1  0.00000000  0.00000000  0.00000000  1.0
  Y  Y2  1  0.20598087  0.79401913  0.25000000  1.0
  Y  Y3  1  0.79401913  0.20598087  0.75000000  1.0
  Zn  Zn4  1  0.81257506  0.18742494  0.38920893  1.0
  Zn  Zn5  1  0.18742494  0.81257506  0.61079107  1.0
  Zn  Zn6  1  0.81257506  0.18742494  0.11079107  1.0
  Zn  Zn7  1  0.18742494  0.81257506  0.88920893  1.0
  Zn  Zn8  1  0.66007155  0.33992845  0.48462452  1.0
  Zn  Zn9  1  0.33992845  0.66007155  0.51537548  1.0
  Zn  Zn10  1  0.66007155  0.33992845  0.01537548  1.0
  Zn  Zn11  1  0.33992845  0.66007155  0.98462452  1.0
  Zn  Zn12  1  0.39351469  0.60648531  0.25000000  1.0
  Zn  Zn13  1  0.60648531  0.39351469  0.75000000  1.0
  Sn  Sn14  1  0.55879214  0.44120786  0.25000000  1.0
  Sn  Sn15  1  0.44120786  0.55879214  0.75000000  1.0

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