La5Sn3H

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3296806 · Space group: I4/mcm (#140)

Materials Project API

Basic Information

Formula

La5Sn3H

MP-ID

mp-3296806

Elements

Sites

Density

6.5482

g/cm³

Volume

533.38

Å³

Cell a

9.4237

Cell b

9.4237

Cell c

9.4237

α Angle

125.62

β Angle

125.62

γ Angle

80.51

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
12.31	7.1920	1.8	(1,1,-1)
23.92	3.7203	2.1	(1,0,1)
24.09	3.6944	1.8	(2,0,0)
28.83	3.0964	10.7	(3,1,-2)
29.33	3.0447	6.0	(0,0,2)
29.33	3.0447	6.0	(2,-2,0)
29.75	3.0026	100.0	(3,0,-1)
32.44	2.7601	24.8	(3,1,-1)
32.89	2.7233	51.6	(1,-1,2)
37.52	2.3973	10.5	(3,3,-3)
38.20	2.3562	3.3	(1,0,2)
38.75	2.3237	1.9	(4,0,-2)
39.08	2.3048	3.8	(4,1,-2)
40.44	2.2307	2.3	(4,2,-3)
41.60	2.1710	3.5	(3,1,0)
41.96	2.1530	2.2	(2,-2,2)
42.27	2.1379	2.0	(2,1,1)
42.27	2.1379	1.2	(1,2,1)
43.19	2.0946	2.8	(4,2,-2)
43.80	2.0670	4.5	(2,-1,2)
44.64	2.0298	4.8	(0,0,3)
47.20	1.9257	7.5	(1,-1,3)
47.48	1.9149	14.0	(3,0,1)
49.33	1.8472	1.1	(4,0,0)

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Energy Properties

Formation Energy/atom

-0.85760

eV/atom

Energy/atom

-26.01511

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-26.0151

eV/atom

Volume/atom

29.63

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.3985

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.006370

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

La · 0.556

Element Family

Lanthanide

Solute Fraction

0.444

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9369

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.7893

J/mol·K

Ω Parameter

0.2898

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

32.366%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4624

smaller = more stable mixing

VEC

3.111

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-22.384

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8528

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.543

Family

La-rich Multi-Component

Matrix Element

La · 0.556

Related Tasks

Related computation task IDs (1)

aaahfoyg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296806

Reference Citation

The crystal structure and related material properties of La5Sn3H were obtained from the Materials Project database (MP-ID: mp-3296806, 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_La5Sn3H
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.42369856
_cell_length_b   9.42369797
_cell_length_c   9.42369846
_cell_angle_alpha   125.62242400
_cell_angle_beta   125.62241866
_cell_angle_gamma   80.50960611
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La5Sn3H
_chemical_formula_sum   'La10 Sn6 H2'
_cell_volume   533.38140036
_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  0.50000000  0.50000000  0.00000000  1.0
  La  La1  1  0.00000000  0.00000000  0.00000000  1.0
  La  La2  1  0.51389155  0.01389155  0.83060883  1.0
  La  La3  1  0.18328272  0.68328272  0.16939117  1.0
  La  La4  1  0.01389155  0.18328272  0.50000000  1.0
  La  La5  1  0.68328272  0.51389155  0.50000000  1.0
  La  La6  1  0.48610845  0.98610845  0.16939117  1.0
  La  La7  1  0.81671728  0.31671728  0.83060883  1.0
  La  La8  1  0.98610845  0.81671728  0.50000000  1.0
  La  La9  1  0.31671728  0.48610845  0.50000000  1.0
  Sn  Sn10  1  0.25000000  0.25000000  0.00000000  1.0
  Sn  Sn11  1  0.75000000  0.75000000  0.00000000  1.0
  Sn  Sn12  1  0.86933771  0.36933771  0.23867641  1.0
  Sn  Sn13  1  0.13066229  0.63066229  0.76132359  1.0
  Sn  Sn14  1  0.36933771  0.13066229  0.50000000  1.0
  Sn  Sn15  1  0.63066229  0.86933771  0.50000000  1.0
  H  H16  1  0.25000000  0.75000000  0.50000000  1.0
  H  H17  1  0.75000000  0.25000000  0.50000000  1.0

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