La10Sn6PBr

High-Entropy Materials HEA

MP-ID: mp-3296071 · Space group: P-31m (#162)

Materials Project API

Basic Information

Formula

La10Sn6PBr

MP-ID

mp-3296071

Elements

Sites

Density

6.3484

g/cm³

Volume

578.64

Å³

Cell a

9.6267

Cell b

9.6267

Cell c

7.2098

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-31m

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
22.21	4.0032	2.4	(2,-1,-1,-1)
22.21	4.0032	1.2	(1,-2,1,1)
24.70	3.6049	71.0	(0,0,0,2)
26.95	3.3088	6.2	(0,1,-1,2)
26.95	3.3088	6.2	(1,-1,0,-2)
26.95	3.3088	6.2	(1,0,-1,2)
26.95	3.3088	6.2	(1,0,-1,-2)
26.95	3.3088	6.2	(1,-1,0,2)
26.95	3.3088	6.2	(0,1,-1,-2)
28.32	3.1511	14.3	(3,-2,-1,0)
28.32	3.1511	14.3	(3,-1,-2,0)
28.32	3.1511	14.3	(2,-3,1,0)
28.32	3.1511	28.6	(2,1,-3,0)
28.32	3.1511	14.3	(1,2,-3,0)
30.97	2.8874	62.7	(2,-3,1,-1)
30.97	2.8874	45.8	(3,-2,-1,-1)
30.97	2.8874	45.8	(1,2,-3,1)
30.97	2.8874	91.6	(3,-1,-2,-1)
30.97	2.8874	31.3	(3,-1,-2,1)
30.97	2.8873	31.4	(3,-2,-1,1)
30.97	2.8873	31.3	(2,1,-3,-1)
30.97	2.8873	31.4	(1,2,-3,-1)
30.97	2.8873	45.8	(2,-3,1,1)
30.97	2.8873	45.8	(1,-3,2,1)

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Energy Properties

Formation Energy/atom

-1.14257

eV/atom

Energy/atom

-27.15290

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.1529

eV/atom

Volume/atom

32.15

Å³

c/a Ratio

0.7489

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

1.9999

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003460

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

0.056

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0139

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4296

J/mol·K

Ω Parameter

0.2091

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.874%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5493

smaller = more stable mixing

VEC

3.556

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-34.804

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7314

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnvz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296071

Reference Citation

The crystal structure and related material properties of La10Sn6PBr were obtained from the Materials Project database (MP-ID: mp-3296071, 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_La10Sn6PBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.62668859
_cell_length_b   9.62668147
_cell_length_c   7.20980874
_cell_angle_alpha   89.99930215
_cell_angle_beta   90.00028949
_cell_angle_gamma   120.00005525
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La10Sn6PBr
_chemical_formula_sum   'La10 Sn6 P1 Br1'
_cell_volume   578.63894390
_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  0.25129517  0.25129265  0.76703173  1.0
  La  La1  1  0.99999971  0.74871626  0.76697443  1.0
  La  La2  1  0.74870541  0.99999731  0.76700806  1.0
  La  La3  1  0.00000029  0.25128374  0.23302557  1.0
  La  La4  1  0.33333470  0.66666676  0.50000069  1.0
  La  La5  1  0.74870483  0.74870735  0.23296827  1.0
  La  La6  1  0.66666530  0.33333324  0.49999931  1.0
  La  La7  1  0.25129459  0.00000269  0.23299194  1.0
  La  La8  1  0.33333111  0.66666414  0.99999894  1.0
  La  La9  1  0.66666889  0.33333586  0.00000106  1.0
  Sn  Sn10  1  0.60611268  0.99999883  0.24932114  1.0
  Sn  Sn11  1  0.00000170  0.39388923  0.75067811  1.0
  Sn  Sn12  1  0.39388732  0.00000117  0.75067886  1.0
  Sn  Sn13  1  0.60611059  0.60610939  0.75068344  1.0
  Sn  Sn14  1  0.99999830  0.60611077  0.24932189  1.0
  Sn  Sn15  1  0.39388941  0.39389061  0.24931656  1.0
  P  P16  1  0.00000000  0.00000000  0.00000000  1.0
  Br  Br17  1  0.00000000  0.00000000  0.50000000  1.0

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