La4TmZn2Sn

High-Entropy Materials HEA

MP-ID: mp-3296605 · Space group: I4/mcm (#140)

Materials Project API

Basic Information

Formula

La4TmZn2Sn

MP-ID

mp-3296605

Elements

Sites

Density

6.9095

g/cm³

Volume

468.20

Å³

Cell a

8.5666

Cell b

8.5666

Cell c

8.7975

α Angle

119.14

β Angle

119.14

γ Angle

90.00

Space Group

I4/mcm

Point Group

4/mmm

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
14.62	6.0575	3.3	(1,1,-1)
24.26	3.6693	12.7	(2,1,-1)
24.26	3.6693	4.2	(1,-2,0)
25.04	3.5562	2.5	(2,0,0)
29.49	3.0287	18.9	(2,2,-2)
31.43	2.8466	100.0	(2,1,0)
31.70	2.8225	26.7	(1,1,1)
33.07	2.7090	77.9	(3,1,-2)
35.07	2.5584	33.7	(2,0,1)
41.10	2.1964	2.1	(2,2,0)
41.10	2.1964	2.1	(2,-2,-2)
42.20	2.1416	1.6	(4,0,-2)
42.51	2.1266	7.3	(0,0,3)
42.57	2.1239	1.8	(2,1,1)
42.57	2.1239	3.0	(2,-1,-3)
43.64	2.0743	2.5	(3,2,-1)
43.84	2.0649	2.3	(3,1,0)
44.16	2.0507	2.7	(4,1,-2)
44.16	2.0507	2.7	(1,4,-2)
44.89	2.0192	4.8	(3,3,-3)
45.19	2.0066	1.1	(1,1,2)
47.46	1.9155	14.0	(4,2,-3)
47.75	1.9048	1.0	(0,2,2)
48.78	1.8669	6.1	(4,1,-1)

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Energy Properties

Formation Energy/atom

-0.47836

eV/atom

Energy/atom

-25.06180

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.0618

eV/atom

Volume/atom

29.26

Å³

c/a Ratio

1.0270

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

1.2255

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002620

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

La · 0.500

Element Family

Lanthanide

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2130

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0849

J/mol·K

Ω Parameter

0.5555

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.202%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3183

smaller = more stable mixing

VEC

6.625

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-19.244

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8750

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfoqn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296605

Reference Citation

The crystal structure and related material properties of La4TmZn2Sn were obtained from the Materials Project database (MP-ID: mp-3296605, 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_La4TmZn2Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.56657096
_cell_length_b   8.56657049
_cell_length_c   8.79752671
_cell_angle_alpha   119.13530988
_cell_angle_beta   119.13530764
_cell_angle_gamma   89.99999875
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La4TmZn2Sn
_chemical_formula_sum   'La8 Tm2 Zn4 Sn2'
_cell_volume   468.19789119
_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  0.80612932  0.30612932  0.29130988  1.0
  La  La1  1  0.30612932  0.48518056  0.29130988  1.0
  La  La2  1  0.98517956  0.80612932  0.29130988  1.0
  La  La3  1  0.48518056  0.98517956  0.29130988  1.0
  La  La4  1  0.51481944  0.01481944  0.70869012  1.0
  La  La5  1  0.01481944  0.19387068  0.70869012  1.0
  La  La6  1  0.69387068  0.51481944  0.70869012  1.0
  La  La7  1  0.19387068  0.69387068  0.70869012  1.0
  Tm  Tm8  1  0.00000000  0.00000000  0.00000000  1.0
  Tm  Tm9  1  0.50000100  0.50000100  0.00000000  1.0
  Zn  Zn10  1  0.36109965  0.13889935  1.00000000  1.0
  Zn  Zn11  1  0.86110065  0.36109965  1.00000000  1.0
  Zn  Zn12  1  0.13889935  0.63889935  0.00000000  1.0
  Zn  Zn13  1  0.63889935  0.86110065  0.00000000  1.0
  Sn  Sn14  1  0.25000000  0.25000000  0.50000100  1.0
  Sn  Sn15  1  0.75000100  0.75000100  0.50000100  1.0

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